lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)c1ccc2ccccc2c1
InChIKey: IPHHXOATUSFRQT-LEWJYISDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 17988.71 nM (pChEMBL 4.75)
Descriptors: MW 453.61, ALogP 6.52, HBA 3, HBD 1, PSA 46.17, QED 0.35
Compound (SMILES): C=CCOC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc2oc3ccccc3c2c1
InChIKey: LCZSJJBVYIFGSJ-LSDHHAIUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 2897.34 nM (pChEMBL 5.539999961853027)
Descriptors: MW 397.5, ALogP 5.08, HBA 5, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): CCCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: FTLQLFZUJQTFHE-DLBZAZTESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 9289.66 nM (pChEMBL 5.03000020980835)
Descriptors: MW 369.53, ALogP 4.85, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: QDVOCQWROGVRNS-JKSUJKDBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 9506.05 nM (pChEMBL 5.019999980926514)
Descriptors: MW 355.5, ALogP 4.46, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): C[C@@H](Cc1ccc2oc3ccccc3c2c1)SC(=O)[C@@H](C)NC(=O)c1ccccc1
InChIKey: PKMJZKFQLQMKMU-DLBZAZTESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.53, ALogP 5.6, HBA 4, HBD 1, PSA 59.31, QED 0.44
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)CCCC(=O)O
InChIKey: SFKWXWUCAQJVPW-DLBZAZTESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 90991.33 nM (pChEMBL 4.039999961853027)
Descriptors: MW 413.54, ALogP 4.3, HBA 4, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): C[C@@H](Cc1ccccc1)SC(=O)[C@@H](C)NC(=O)c1ccccc1
InChIKey: CXUIURVJZGYBRQ-LSDHHAIUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.45, ALogP 3.7, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): Cl.Cl.Cl.c1ccc(OCCCCCCCCCN2CCN(CCCCN3CCOCC3)CC2)cc1
InChIKey: KXLFJWFHRCDSJM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.69, ALogP 4.53, HBA 5, HBD 0, PSA 28.18, QED 0.35
Compound (SMILES): Cl.c1ccc(OCCCCCCCCCN2CCN(CCCCN3CCCCC3)CC2)cc1
InChIKey: XGJVIQZXYZOFLO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 443.72, ALogP 5.68, HBA 4, HBD 0, PSA 18.95, QED 0.31
Compound (SMILES): CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)C(=O)c1ccccc1.Cl.Cl
InChIKey: UWBXGUPQPGSMDW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 493.74, ALogP 5.97, HBA 4, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)C(=O)C(F)(F)F.Cl.Cl
InChIKey: SNASRFQYZBOWFY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 485.64, ALogP 5.21, HBA 4, HBD 0, PSA 36.02, QED 0.3
Compound (SMILES): CC(=O)N(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1.Cl.Cl
InChIKey: KZVBITMACWIRCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.67, ALogP 4.67, HBA 4, HBD 0, PSA 36.02, QED 0.36
Compound (SMILES): CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)CCCc1ccccc1.Cl.Cl.Cl
InChIKey: SGORSAKDIKQTSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 507.81, ALogP 6.76, HBA 4, HBD 0, PSA 18.95, QED 0.18
Compound (SMILES): CN(CCCCCc1ccccc1)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1.Cl.Cl.Cl
InChIKey: PVUGECCYLHWUDC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 535.86, ALogP 7.54, HBA 4, HBD 0, PSA 18.95, QED 0.14
Compound (SMILES): CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)Cc1ccccc1.Cl.Cl.Cl
InChIKey: STTWRTNWQRZVFL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 479.75, ALogP 6.33, HBA 4, HBD 0, PSA 18.95, QED 0.23
Compound (SMILES): CCCCCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1.Cl.Cl.Cl
InChIKey: SEAQZZYEFIIWEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.76, ALogP 6.32, HBA 4, HBD 0, PSA 18.95, QED 0.21
Compound (SMILES): CCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1.Cl.Cl.Cl
InChIKey: LLFNKASGWVBZEA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 417.68, ALogP 5.15, HBA 4, HBD 0, PSA 18.95, QED 0.33
Compound (SMILES): CCCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1.Cl.Cl.Cl
InChIKey: SUOQWHGUJZJTJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.71, ALogP 5.54, HBA 4, HBD 0, PSA 18.95, QED 0.28
Compound (SMILES): CCCCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1.Cl.Cl.Cl
InChIKey: AKQVBEPQRVZASO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.74, ALogP 5.93, HBA 4, HBD 0, PSA 18.95, QED 0.25
Compound (SMILES): Cl.Cl.Cl.NCCCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIKey: DCSVTGJGNXHTLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.63, ALogP 4.54, HBA 4, HBD 1, PSA 41.73, QED 0.42
Compound (SMILES): CN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1.Cl.Cl.Cl
InChIKey: OXGNZHBPACILPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.66, ALogP 4.76, HBA 4, HBD 0, PSA 18.95, QED 0.37
Compound (SMILES): Cl.Cl.Cl.NCCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIKey: ATBXXEIYPRNSHD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 375.6, ALogP 4.15, HBA 4, HBD 1, PSA 41.73, QED 0.47
Compound (SMILES): Cl.Cl.Cl.NCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIKey: UZJNVGWMLSFMMW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.57, ALogP 3.76, HBA 4, HBD 1, PSA 41.73, QED 0.51
Compound (SMILES): Cl.Cl.Cl.NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIKey: ROXHJJKJMBMXSA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 347.55, ALogP 3.37, HBA 4, HBD 1, PSA 41.73, QED 0.56
Compound (SMILES): Cl.Cl.Cl.NCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIKey: OUAXRIZRSKKFEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 319.49, ALogP 2.59, HBA 4, HBD 1, PSA 41.73, QED 0.64
Compound (SMILES): Cl.Cl.Cl.NCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1
InChIKey: XLHXVUARQOLBHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.57, ALogP 3.76, HBA 4, HBD 1, PSA 41.73, QED 0.51
Compound (SMILES): Cl.Cl.Cl.NCCCN1CCN(CCCCCCCCOc2ccccc2)CC1
InChIKey: ZZJBYIYNWURYBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 347.55, ALogP 3.37, HBA 4, HBD 1, PSA 41.73, QED 0.56
Compound (SMILES): Cl.Cl.Cl.NCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIKey: NRBNEIXUHMLHTQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 333.52, ALogP 2.98, HBA 4, HBD 1, PSA 41.73, QED 0.6
Compound (SMILES): Cl.NCCCN1CCN(CCCCCCOc2ccccc2)CC1
InChIKey: QKMOTFACRGIKHM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.49, ALogP 2.59, HBA 4, HBD 1, PSA 41.73, QED 0.64
Compound (SMILES): Cl.NCCCN1CCN(CCCCCOc2ccccc2)CC1
InChIKey: FGBJZDNQYNUTRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.47, ALogP 2.2, HBA 4, HBD 1, PSA 41.73, QED 0.67
Compound (SMILES): Cl.NCCCN1CCN(CCCCOc2ccccc2)CC1
InChIKey: NYEACSJEBJVDKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 291.44, ALogP 1.81, HBA 4, HBD 1, PSA 41.73, QED 0.7
Compound (SMILES): Cl.Cl.Cl.NCCCN1CCN(CCCOc2ccccc2)CC1
InChIKey: VIKXODOHXYNKPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 277.41, ALogP 1.42, HBA 4, HBD 1, PSA 41.73, QED 0.73
Compound (SMILES): Cl.Cl.Cl.NCCCN1CCN(CCOc2ccccc2)CC1
InChIKey: AXIKXRMZZPGADF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 263.38, ALogP 1.03, HBA 4, HBD 1, PSA 41.73, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: XOLFQHMHJUCOAL-LSDHHAIUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 17988.71 nM (pChEMBL 4.75)
Descriptors: MW 341.48, ALogP 4.07, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): C=CCOC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: CJPFXBKALUWKID-DLBZAZTESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 4395.42 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.51, ALogP 4.85, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)c1ccccc1
InChIKey: DELXEIDVTIWZPJ-RBUKOAKNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 3597.49 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.55, ALogP 5.36, HBA 3, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCCCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: RUMJEUFEXYMHMN-ZWKOTPCHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 4797.33 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.56, ALogP 5.24, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCCCCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: AUOSVICBDVUPQK-RBUKOAKNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 397.58, ALogP 5.63, HBA 3, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): CC(C)C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: XOZNCLAMAQOEAU-DLBZAZTESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 9705.1 nM (pChEMBL 5.010000228881836)
Descriptors: MW 369.53, ALogP 4.71, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CC(C)CC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: SYDZFZRBGMZVLN-ZWKOTPCHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 5296.63 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.56, ALogP 5.1, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): C/C=C/C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: RHQVCFARGBSYOC-ACISRZNPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 32960.97 nM (pChEMBL 4.480000019073486)
Descriptors: MW 367.51, ALogP 4.63, HBA 3, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)CSCC(=O)O
InChIKey: OUXKIRZTPKYOEG-JKSUJKDBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.58, ALogP 3.87, HBA 5, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)Cc1ccccc1
InChIKey: HUDZJMOHGMGFNH-VQTJNVASSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 5794.29 nM (pChEMBL 5.239999771118164)
Descriptors: MW 417.57, ALogP 5.29, HBA 3, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)COc1ccccc1
InChIKey: ZZMWBAVTHGCHGO-VQTJNVASSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.57, ALogP 5.13, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)CCc1ccccc1
InChIKey: QFJZOXQFSBIOHM-LEWJYISDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 431.6, ALogP 5.68, HBA 3, HBD 1, PSA 46.17, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)/C=C/c1ccccc1
InChIKey: MGNXRLCWBSXQKG-ARDSCDRSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 10990.06 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.59, ALogP 5.76, HBA 3, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)CCC(=O)c1ccccc1
InChIKey: FUWPWXJBAXLAPV-LEWJYISDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.61, ALogP 5.71, HBA 4, HBD 1, PSA 63.24, QED 0.39
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)CNC(=O)c1ccccc1
InChIKey: ARJPYECHSRSYJH-VQTJNVASSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.6, ALogP 4.48, HBA 4, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)Cc1ccc(O)cc1
InChIKey: IQELJUMGERCCQE-RBUKOAKNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 3097.42 nM (pChEMBL 5.510000228881836)
Descriptors: MW 433.57, ALogP 5, HBA 4, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: RETWBVWWPPYYNL-VQTJNVASSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.6, ALogP 5.3, HBA 4, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)Cc1ccc(N(C)C)cc1
InChIKey: PCGVIBYXGISXAP-LEWJYISDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 460.64, ALogP 5.36, HBA 4, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)Cc1ccccc1Cc1ccccc1
InChIKey: KLZZELLPWBRZDH-LOSJGSFVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 507.7, ALogP 6.88, HBA 3, HBD 1, PSA 46.17, QED 0.25
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)Cc1cccnc1
InChIKey: BQGWFOPNVBDRHK-RBUKOAKNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 31988.95 nM (pChEMBL 4.5)
Descriptors: MW 418.56, ALogP 4.69, HBA 4, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)Cc1cccc2ccccc12
InChIKey: NVFCZXWUQRLCBZ-FCHUYYIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 467.63, ALogP 6.45, HBA 3, HBD 1, PSA 46.17, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZJOZIEKBMMZHIJ-RBUKOAKNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 28973.44 nM (pChEMBL 4.539999961853027)
Descriptors: MW 433.57, ALogP 5.37, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)O
InChIKey: UUTKSMWBUAJELT-HOTGVXAUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 2.698 nM (pChEMBL 8.569999694824219)
Descriptors: MW 298.34, ALogP 2.87, HBA 2, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UUTKSMWBUAJELT-HZPDHXFCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 298.34, ALogP 2.87, HBA 2, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIKey: JRXQSNURQGZWPD-JQFCIGGWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.37, ALogP 3.43, HBA 2, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): O=C(NC(C(=O)O)c1ccc(CN2C=NNN2)s1)C(CS)CCc1ccccc1
InChIKey: QAICUIUPXSIRFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.56, ALogP 1.94, HBA 8, HBD 5, PSA 106.06, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc2oc3ccccc3c2c1
InChIKey: DTYWJLNEGCUSTN-QWHCGFSZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.46, ALogP 4.3, HBA 4, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(N=[N+]=[N-])cc1)c1ccccc1
InChIKey: LVAHWVNKUBJEMX-DQRAZIAOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.42, ALogP 7, HBA 1, HBD 0, PSA 48.76, QED 0.21
Compound (SMILES): CCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: XIIKZAOMYRHRQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.58, ALogP 6.63, HBA 2, HBD 0, PSA 34.14, QED 0.31
Compound (SMILES): CC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: XCJWCUQYANKDMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.47, ALogP 5.07, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIKey: ALFJCBCLDRTOBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.44, ALogP 4.68, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CCCCC(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: KZLZPWSBYMOFQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.46, ALogP 6.84, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CCCCCCC/C(=C(\c1ccccc1)c1ccc(OC(C)=O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: LOMJZDAYSOUQHW-FLWNBWAVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.67, ALogP 7.34, HBA 4, HBD 0, PSA 60.44, QED 0.12
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OC(C)=O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: HZBFZJMKHVRKPU-IZHYLOQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.53, ALogP 5.38, HBA 4, HBD 0, PSA 60.44, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2cccc(Br)c2)cc1
InChIKey: DXMRCGHTBYSIBM-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.25, ALogP 3.48, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): CCCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: LFAOEGYOVSHAOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.63, ALogP 7.41, HBA 2, HBD 0, PSA 34.14, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(O)cc2)cc1
InChIKey: YWZUVFJMGDYLJE-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.35, ALogP 2.42, HBA 4, HBD 2, PSA 91.67, QED 0.67
Compound (SMILES): CC/C(=C(\c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: RVXAGSHPNFABBR-FVDSYPCUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 490.71, ALogP 7.76, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)O)cc1
InChIKey: LPCXGKFEWGKXLZ-GZTJUZNOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.4, ALogP 2.67, HBA 4, HBD 2, PSA 100.54, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(-c3ccc(F)cc3F)cc2)cc1
InChIKey: OAFQBAPOIQMDSJ-UDWIEESQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.43, ALogP 4.66, HBA 3, HBD 1, PSA 71.44, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(/C(=C\c3ccc(S(C)(=O)=O)cc3)C(=O)O)cc2)cc1
InChIKey: BTDKREINPBQMKK-LFVJCYFKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 436.53, ALogP 5.17, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2cccc(-c3ccc(F)cc3F)c2)cc1
InChIKey: ZXYLKMQVQSUNEQ-RGVLZGJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.43, ALogP 4.66, HBA 3, HBD 1, PSA 71.44, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2cccc(/C(=C\c3ccc(S(C)(=O)=O)cc3)C(=O)O)c2)cc1
InChIKey: SVKZUMRSLQEVBI-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 5.17, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)cc1
InChIKey: ZEPSKEOLPCAHFB-PXLXIMEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 456.54, ALogP 3.79, HBA 5, HBD 1, PSA 105.58, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)cc1
InChIKey: SFJDURCOZPZEPM-HYARGMPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.54, ALogP 3.79, HBA 5, HBD 1, PSA 105.58, QED 0.45
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: PQLYVDHULAOVMG-IKPAITLHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 518.76, ALogP 8.54, HBA 3, HBD 1, PSA 54.37, QED 0.32
Compound (SMILES): C/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: PZNBLSUHVMJUOT-OOAXWGSJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 476.68, ALogP 7.37, HBA 3, HBD 1, PSA 54.37, QED 0.4
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ORVVNHIPTUAERZ-FVDSYPCUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 490.71, ALogP 7.76, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: JALMHNAARBTBQN-IKPAITLHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 518.76, ALogP 8.54, HBA 3, HBD 1, PSA 54.37, QED 0.32
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1cc(C(C)(C)C)c(C(C)=O)c(C(C)(C)C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DYINQNKFDSDOAB-IYOYZZHUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.8, ALogP 9.04, HBA 3, HBD 0, PSA 51.21, QED 0.21
Compound (SMILES): Cc1ccc(/C(=C/c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: INOACHRZBZNIFE-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.47, ALogP 4.99, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(\c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: DMWMQMPLKAHFNJ-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.43, ALogP 4.82, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(\c2ccccc2)c2ccc(F)c(F)c2)cc1
InChIKey: WEYGHJFCMIJPFX-CPNJWEJPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 370.42, ALogP 4.96, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(\c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: BLIMAHXYOZZLTM-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 368.89, ALogP 5.33, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCCCCC/C(=C(\c1ccccc1)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1
InChIKey: ZUYRLXUNPGJIIF-RQZHXJHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.62, ALogP 6.99, HBA 2, HBD 1, PSA 46.17, QED 0.28
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1
InChIKey: QKOFJVGNHOACBX-IZHYLOQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 405.56, ALogP 6.21, HBA 2, HBD 1, PSA 46.17, QED 0.45
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1
InChIKey: GPAKLHBYXNOZRQ-FCQUAONHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.51, ALogP 5.43, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): C/C(=C(\c1ccccc1)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1
InChIKey: YTNHWMAMOKUYFM-XLNRJJMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 363.48, ALogP 5.04, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(/C(=C(\c2ccccc2)C2CCCCC2)c2ccccc2)cc1
InChIKey: NGVGYUMWPAALDZ-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.6, ALogP 6.6, HBA 2, HBD 1, PSA 46.17, QED 0.45
Compound (SMILES): CCCCCC/C(=C(\c1ccccc1)c1ccc(N=[N+]=[N-])cc1)c1ccccc1
InChIKey: HWZZULRTBCKGRB-QPLCGJKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.52, ALogP 8.56, HBA 1, HBD 0, PSA 48.76, QED 0.12
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(N=[N+]=[N-])cc1)c1ccccc1
InChIKey: IQOUXWJLWZCUKZ-VHXPQNKSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 7.78, HBA 1, HBD 0, PSA 48.76, QED 0.18
Compound (SMILES): NCCCC(=O)N/N=C1\CCCc2ccccc21
InChIKey: GWLSXHCWGUHWFX-DTQAZKPQSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 245.33, ALogP 1.58, HBA 3, HBD 2, PSA 67.48, QED 0.79
Compound (SMILES): NCCCC(=O)N/N=C(/C(=O)c1ccccc1)c1ccccc1
InChIKey: GLWZOBONOIPNJV-HEHNFIMWSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.37, ALogP 2.13, HBA 4, HBD 2, PSA 84.55, QED 0.47
Compound (SMILES): NCCCC(=O)N/N=C(\c1ccccc1)c1ccc(Br)cc1
InChIKey: IPUKFUWZSASCOS-HEHNFIMWSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 360.25, ALogP 3.06, HBA 3, HBD 2, PSA 67.48, QED 0.61
Compound (SMILES): O=C(O)CCCN=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: TYMUYMFXAGPUKS-WXUKJITCSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 4.72, HBA 2, HBD 1, PSA 49.66, QED 0.57
Compound (SMILES): CC12CCC(C1)C(C)(C)/C2=N\CCCC(=O)O
InChIKey: AAUDBCJOIMDPGU-NTCAYCPXSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 237.34, ALogP 3.14, HBA 2, HBD 1, PSA 49.66, QED 0.76
Compound (SMILES): O=C(O)CCC/N=C1/C(=O)c2ccccc2-c2ccccc21
InChIKey: DXHQUFUMMRNIOE-HTXNQAPBSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 293.32, ALogP 3.2, HBA 3, HBD 1, PSA 66.73, QED 0.88
Compound (SMILES): O=C(O)CCC/N=C1/C(=O)c2cccc3cccc1c23
InChIKey: WYGGQRBHTRKTQL-BMRADRMJSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 16780 nM (pChEMBL 4.78000020980835)
Descriptors: MW 267.28, ALogP 2.69, HBA 3, HBD 1, PSA 66.73, QED 0.87
Compound (SMILES): CC1CCCC/C1=N\CCCC(=O)O
InChIKey: FPOVWFNIKZIKOL-ZRDIBKRKSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 20760 nM (pChEMBL 4.679999828338623)
Descriptors: MW 197.28, ALogP 2.5, HBA 2, HBD 1, PSA 49.66, QED 0.7
Compound (SMILES): CC1CCC(C(C)C)/C(=N/CCCC(=O)O)C1
InChIKey: PJBPJVMCCWFJOT-FYWRMAATSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 239.36, ALogP 3.38, HBA 2, HBD 1, PSA 49.66, QED 0.75
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/CCCC(=O)O)C1
InChIKey: YQLBTWHGPOIMPG-FYWRMAATSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 23480 nM (pChEMBL 4.630000114440918)
Descriptors: MW 235.33, ALogP 3.22, HBA 2, HBD 1, PSA 49.66, QED 0.59
Compound (SMILES): CC1=C/C(=N/CCCC(=O)O)CC(C)(C)C1
InChIKey: VHHKAMMFHOSQJC-KAMYIIQDSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 25940 nM (pChEMBL 4.590000152587891)
Descriptors: MW 223.32, ALogP 3.06, HBA 2, HBD 1, PSA 49.66, QED 0.74
Compound (SMILES): CC1=CC(=O)C=C/C1=N\CCCC(=O)O
InChIKey: DSCINKQIMPVTCC-ZRDIBKRKSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 30120 nM (pChEMBL 4.519999980926514)
Descriptors: MW 207.23, ALogP 1.38, HBA 3, HBD 1, PSA 66.73, QED 0.56
Compound (SMILES): C/C(=N\CCCC(=O)O)c1ccc2ccccc2c1
InChIKey: AHGRRYGKJCPEMK-SFQUDFHCSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 44060 nM (pChEMBL 4.360000133514404)
Descriptors: MW 255.32, ALogP 3.51, HBA 2, HBD 1, PSA 49.66, QED 0.66
Compound (SMILES): Nc1cccc(C(=O)N/N=C2/c3ccccc3C(=O)c3ccc(O)c(O)c32)c1
InChIKey: WPPLYYOOMJYZTO-NKFKGCMQSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.37, ALogP 2.41, HBA 6, HBD 4, PSA 125.01, QED 0.24
Compound (SMILES): C/C(=N/NC(=O)c1cccc(N)c1)c1cccc(Cl)c1
InChIKey: KCUIQJBKXIZIRW-ZDLGFXPLSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 287.75, ALogP 3.08, HBA 3, HBD 2, PSA 67.48, QED 0.52
Compound (SMILES): Nc1cccc(C(=O)N/N=C(/c2ccccc2)c2ccc(Cl)cc2)c1
InChIKey: YSMPRIUTHHGDDM-NMWGTECJSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.82, ALogP 4.1, HBA 3, HBD 2, PSA 67.48, QED 0.42
Compound (SMILES): Nc1cccc(C(=O)N/N=C2\c3cc(Cl)ccc3C(=O)C3C=CC=CC23)c1
InChIKey: JKQVGXSXQYCQTC-CLCOLTQESA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.83, ALogP 3.61, HBA 4, HBD 2, PSA 84.55, QED 0.62
Compound (SMILES): CCc1ccc2c(c1)/C(=N/c1cccc(C(=O)O)c1)c1ccccc1C2=O
InChIKey: WEJDWBALHUTSBL-DARPEHSRSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.39, ALogP 4.66, HBA 3, HBD 1, PSA 66.73, QED 0.58
Compound (SMILES): O=C(O)c1cccc(/N=C2\C(=O)c3ccccc3-c3ccccc32)c1
InChIKey: HBIYALDQOLEBCK-QOCHGBHMSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 327.34, ALogP 4.37, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): O=C(O)c1cccc(N=C2c3ccccc3C(=O)c3ccccc32)c1
InChIKey: KWPAMLOKAOOOLJ-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.34, ALogP 4.1, HBA 3, HBD 1, PSA 66.73, QED 0.6
Compound (SMILES): CC1=C(C)C(=Nc2cccc(C(=O)O)c2)C(C)=C(C)C1=O
InChIKey: ISFKGBVARWDHQN-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 283.33, ALogP 3.71, HBA 3, HBD 1, PSA 66.73, QED 0.84