{
  "study": "AI-Designed Family of Dual COX-2/mPGES-1 Inhibitors",
  "doi": "10.26434/chemrxiv-2025-49xk0",
  "published_date": "2025-10-30",
  "targets": {
    "COX2": "PDB: 5KIR",
    "mPGES1": "PDB: 8PYV"
  },
  "reference_controls": [
    {
      "id": "Celecoxib",
      "cox2_dg": -9.8,
      "mpges1_dg": -6.4,
      "cox2_ic50_nm": 64.0,
      "mpges1_ic50_nm": 20400
    },
    {
      "id": "Indomethacin",
      "cox2_dg": -8.6,
      "mpges1_dg": -6.8,
      "cox2_ic50_nm": 490.0,
      "mpges1_ic50_nm": 10300
    }
  ],
  "candidates": [
    {
      "id": "MAI_1",
      "smiles": "Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccc(F)cc1",
      "cox2_dg": -10.5,
      "mpges1_dg": -7.8,
      "cox2_ic50_nm": 19.8,
      "mpges1_ic50_nm": 1920,
      "qed": 0.68,
      "sa_score": 2.61,
      "mw": 462.4,
      "logp": 3.82,
      "hbd": 2,
      "hba": 6,
      "steps": 3
    },
    {
      "id": "MAI_2",
      "smiles": "CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1",
      "cox2_dg": -10.8,
      "mpges1_dg": -7.9,
      "cox2_ic50_nm": 12.1,
      "mpges1_ic50_nm": 1610,
      "qed": 0.71,
      "sa_score": 2.48,
      "mw": 471.4,
      "logp": 3.95,
      "hbd": 1,
      "hba": 6,
      "steps": 3
    },
    {
      "id": "MAI_3",
      "smiles": "NS(=O)(=O)c1ccc(-c2sc(-c3ccc(F)cc3)nc2NC(=O)Cc2ccc(Cl)cc2)cc1",
      "cox2_dg": -10.4,
      "mpges1_dg": -7.9,
      "cox2_ic50_nm": 23.5,
      "mpges1_ic50_nm": 1620,
      "qed": 0.69,
      "sa_score": 2.55,
      "mw": 465.9,
      "logp": 4.01,
      "hbd": 2,
      "hba": 5,
      "steps": 3
    },
    {
      "id": "MAI_4",
      "smiles": "COc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)cc1NC(=O)c1ccc(C(F)(F)F)cc1",
      "cox2_dg": -10.2,
      "mpges1_dg": -7.6,
      "cox2_ic50_nm": 33.1,
      "mpges1_ic50_nm": 2690,
      "qed": 0.67,
      "sa_score": 2.42,
      "mw": 463.4,
      "logp": 3.74,
      "hbd": 1,
      "hba": 7,
      "steps": 2
    },
    {
      "id": "MAI_5",
      "smiles": "NS(=O)(=O)c1ccc(-n2cc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)c(-c3ccc(F)cc3)n2)cc1",
      "cox2_dg": -10.6,
      "mpges1_dg": -8.0,
      "cox2_ic50_nm": 16.8,
      "mpges1_ic50_nm": 1370,
      "qed": 0.66,
      "sa_score": 2.71,
      "mw": 489.5,
      "logp": 3.88,
      "hbd": 2,
      "hba": 6,
      "steps": 3
    },
    {
      "id": "MAI_6",
      "smiles": "CS(=O)(=O)c1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)no2)cc1",
      "cox2_dg": -10.1,
      "mpges1_dg": -7.7,
      "cox2_ic50_nm": 39.2,
      "mpges1_ic50_nm": 2270,
      "qed": 0.74,
      "sa_score": 2.31,
      "mw": 446.8,
      "logp": 3.91,
      "hbd": 1,
      "hba": 5,
      "steps": 2
    },
    {
      "id": "MAI_7",
      "smiles": "NS(=O)(=O)c1ccc(-c2nc(NC(=O)c3ccc(-c4ccccc4)cc3)sc2-c2ccc(F)cc2)cc1",
      "cox2_dg": -10.3,
      "mpges1_dg": -7.9,
      "cox2_ic50_nm": 27.9,
      "mpges1_ic50_nm": 1620,
      "qed": 0.65,
      "sa_score": 2.58,
      "mw": 453.5,
      "logp": 4.12,
      "hbd": 2,
      "hba": 5,
      "steps": 3
    },
    {
      "id": "MAI_8",
      "smiles": "CS(=O)(=O)c1ccc(-c2nc3ccc(NC(=O)c4ccc(F)c(C(F)(F)F)c4)cc3s2)cc1",
      "cox2_dg": -10.3,
      "mpges1_dg": -8.2,
      "cox2_ic50_nm": 27.9,
      "mpges1_ic50_nm": 980,
      "qed": 0.72,
      "sa_score": 2.44,
      "mw": 464.4,
      "logp": 4.08,
      "hbd": 1,
      "hba": 5,
      "steps": 2
    },
    {
      "id": "MAI_9",
      "smiles": "NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)cc2-c2ccc(Cl)cc2)cc1",
      "cox2_dg": -10.2,
      "mpges1_dg": -7.8,
      "cox2_ic50_nm": 33.1,
      "mpges1_ic50_nm": 1920,
      "qed": 0.67,
      "sa_score": 2.52,
      "mw": 484.9,
      "logp": 4.05,
      "hbd": 2,
      "hba": 6,
      "steps": 3
    },
    {
      "id": "MAI_10",
      "smiles": "CS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(CC(=O)Nc3ccc(C#N)cc3)n2)cc1",
      "cox2_dg": -10.0,
      "mpges1_dg": -7.5,
      "cox2_ic50_nm": 46.5,
      "mpges1_ic50_nm": 3180,
      "qed": 0.73,
      "sa_score": 2.39,
      "mw": 440.5,
      "logp": 3.42,
      "hbd": 1,
      "hba": 6,
      "steps": 2
    }
  ]
}