lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: WJJHDYWTLIPZJR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 286.38, ALogP 3.06, HBA 2, HBD 1, PSA 45.33, QED 0.94
Compound (SMILES): O=C(NCCCCCO)c1cc2ccccc2[nH]1
InChIKey: PWUHKBNTTLYPGB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 246.31, ALogP 2.06, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CC(CCO)C1
InChIKey: RPMNSNSYZJANOY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.29, ALogP 1.62, HBA 2, HBD 2, PSA 56.33, QED 0.86
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCC(CCO)C1
InChIKey: OSAOLAHLXOULNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.32, ALogP 2.01, HBA 2, HBD 2, PSA 56.33, QED 0.88
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCCCC1CCO
InChIKey: BDOZGZHUMMDMKH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 272.35, ALogP 2.55, HBA 2, HBD 2, PSA 56.33, QED 0.9
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCCC(CCO)C1
InChIKey: WTKCXWDTAMZHQU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.35, ALogP 2.4, HBA 2, HBD 2, PSA 56.33, QED 0.9
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCN(CCO)CC3)cc2c1
InChIKey: YJTVAKJDQNOIFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 287.36, ALogP 1.23, HBA 3, HBD 2, PSA 59.57, QED 0.89
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCC(CCO)CC1
InChIKey: IPKCFRGZWSPBDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 272.35, ALogP 2.4, HBA 2, HBD 2, PSA 56.33, QED 0.9
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CCCO)CC3)cc2c1
InChIKey: VVRGZXPEEBHJPX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 300.4, ALogP 3.1, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CC=CCC3)cc2c1
InChIKey: QRPYFEVBXZYSAL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.31, ALogP 2.88, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CCO)CC3)cc2c1
InChIKey: HBSLSZOJAXYBQI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in human CWR22R cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 286.38, ALogP 2.71, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CO)CC3)cc2c1
InChIKey: IWUTUMHDCGOIQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.35, ALogP 2.32, HBA 2, HBD 2, PSA 56.33, QED 0.88
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1O
InChIKey: KKNRPCNNONKUOA-GJZGRUSLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 233.35, ALogP 2.46, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: LBBXDOHVWNDUIR-ZEQRLZLVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 351.53, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1O
InChIKey: JGCZBDZBMDXUDD-HOTGVXAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 247.38, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: XIFANNFHTKRAPG-DQEYMECFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.56, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): O=c1oc2cc(O)ccc2c(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: WZWSRVMGMGNMOG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 346.34, ALogP 4.24, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1Cl)CCO2
InChIKey: AQNHXFSXXLNAMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamide from human 5-HT6 receptor expressed in HEK293 cell membranes after 3.5 hrs
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 407.92, ALogP 2.65, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CN(C)c1ccccc1S(=O)(=O)c1ccccc1
InChIKey: QOFOLNOGEJHONX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 2039 nM (pChEMBL 5.690000057220459)
Descriptors: MW 261.35, ALogP 2.59, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: SQIYLIOQZJPFEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 248.3, ALogP 2.53, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): CNc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: AMJNIYXKOUQCJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 247.32, ALogP 2.56, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CNc1cc(-c2cccnc2)ccc1S(=O)(=O)c1ccccc1
InChIKey: SYYLGPXHUBBOCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 324.41, ALogP 3.62, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CNc1cc(-c2ccccc2)ccc1S(=O)(=O)c1ccccc1
InChIKey: NMKZUBZUGIRRDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.42, ALogP 4.23, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CN(C)c1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1.Cl
InChIKey: UFAWUJONNLDZSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.47, ALogP 2, HBA 5, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cl.Nc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1
InChIKey: OSXXQTRVENAIAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 317.41, ALogP 1.51, HBA 5, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): CNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1.Cl
InChIKey: CTALIEUWPXXZHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 331.44, ALogP 1.97, HBA 5, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CC(=O)Nc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1.Cl
InChIKey: KHNFGJPEIMHLHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 359.45, ALogP 1.89, HBA 5, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)on1
InChIKey: VIFSBKBFEZKYBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 4.04, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2ccccc2)on1
InChIKey: CFRIUPAMWBAHIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)on1
InChIKey: SYWVYARUPDBFCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 4.29, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: YCZPYDVNSNZYLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 352.43, ALogP 4.05, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: CEFOLKGBJRLMBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 4.44, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): CCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RIXLFUGVKSPBOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.49, ALogP 4.83, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RQHZLXLERRGKBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: QQYXKQTWUNAINA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: KZUDHSJIWYUQLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 422.57, ALogP 6, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: WVJKYUFVJFXBIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.6, ALogP 6.39, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): CCCCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: FXDSESOJOSXGBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.62, ALogP 6.78, HBA 4, HBD 1, PSA 64.36, QED 0.38
Compound (SMILES): CCCCCOc1cccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)no2)c1
InChIKey: XAAHEJVKACKWMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCOc1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIKey: RVXQNANFCJHVPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)no1
InChIKey: TUCWNLRRBGGNRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 408.54, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC2C4)C3)no1
InChIKey: QOEZMLSBDIWUCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.62
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CC2)no1
InChIKey: PVUCWLYFDTYGJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 3.8, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCC2)no1
InChIKey: JZLUUJWAKUHZAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 328.41, ALogP 4.19, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCC2)no1
InChIKey: OXXLHXHQPVNGIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 342.44, ALogP 4.58, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCC2)no1
InChIKey: YSXOIXMWQLINBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 356.47, ALogP 4.97, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NN2CCCCC2)no1
InChIKey: SMULVEAZUKZRJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.45, ALogP 4.04, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCC2)no1
InChIKey: PXNXWXIDTURTAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.49, ALogP 5.36, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCCC2)no1
InChIKey: WYYDNWZOELTRCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes assessed as [35S]-GTPgammaS binding after 1 hr
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.52, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)Nc2ccccc2)no1
InChIKey: ZQTDNXLQNAYLMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 5.16, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2)no1
InChIKey: XSRJURRJKXPNOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.45, ALogP 4.84, HBA 4, HBD 1, PSA 64.36, QED 0.55
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)Nc2nnc(C)s2)no1
InChIKey: YPNIPNHIAODQPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 372.45, ALogP 4.32, HBA 7, HBD 1, PSA 90.14, QED 0.59
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)Nc2cccc3ccccc23)no1
InChIKey: WNMUNCBPLVBBLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 6.32, HBA 4, HBD 1, PSA 64.36, QED 0.35
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)N(CC(C)C)CC(C)C)no1
InChIKey: FNSDKVZUUMMSRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 386.54, ALogP 5.66, HBA 4, HBD 0, PSA 55.57, QED 0.47
Compound (SMILES): Nc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: KGGXBMDXEFQTGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse PARP-2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.27, ALogP 3.8, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): Nc1cccc2c(=O)[nH]c(-c3ccccc3)cc12
InChIKey: RGSDXZQBZQATQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse PARP-2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 236.27, ALogP 2.78, HBA 2, HBD 2, PSA 58.88, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
InChIKey: IAQOZMFHQJFPGY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse PARP-2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 2, PSA 58.88, QED 0.65
Compound (SMILES): COc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
InChIKey: MMTKUKSRLAPBPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse PARP-2
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 266.3, ALogP 2.79, HBA 3, HBD 2, PSA 68.11, QED 0.7
Compound (SMILES): Nc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12
InChIKey: WCRSKGPVBGETES-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse PARP-2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): Nc1cccc2c(=O)[nH]c(-c3cccs3)cc12
InChIKey: INTOBQBKQVZYNK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 242.3, ALogP 2.84, HBA 3, HBD 2, PSA 58.88, QED 0.64
Compound (SMILES): Cc1cc2c(N)cccc2c(=O)[nH]1
InChIKey: AMUHOKYVYRKPAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse PARP-2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 174.2, ALogP 1.42, HBA 2, HBD 2, PSA 58.88, QED 0.59
Compound (SMILES): CCCCCc1cc2c(N)cccc2c(=O)[nH]1
InChIKey: LHCBLZMUDUKRFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 230.31, ALogP 2.84, HBA 2, HBD 2, PSA 58.88, QED 0.63
Compound (SMILES): Nc1cccc2c(=O)[nH]c(Cc3ccccc3)cc12
InChIKey: ICHUPJLXMRFVPX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 250.3, ALogP 2.7, HBA 2, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): CCc1cc2c(N)cccc2c(=O)[nH]1
InChIKey: RCAAJXYONDUGJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse PARP-2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 188.23, ALogP 1.67, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): CC(C)Cc1cc2c(N)cccc2c(=O)[nH]1
InChIKey: AONLVMGYUQMXFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 216.28, ALogP 2.31, HBA 2, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1
InChIKey: HPMFMCWGVQDJQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 320.4, ALogP 1.95, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: SEKFZZJSHYKIBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 320.4, ALogP 1.95, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: ROCHYJQHRDSAMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 362.48, ALogP 2.94, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: VMVUOOHEBHJELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 336.4, ALogP 1.65, HBA 7, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1
InChIKey: KNFVNHRBTIJTNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 1, PSA 90.87, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)s1
InChIKey: SUSBDOQEFZSXTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.37, ALogP 2.66, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3cccc(Br)c3)nn2)s1
InChIKey: YNSOFSMLBOWLQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.27, ALogP 2.41, HBA 6, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1
InChIKey: SUOSUWXLPRQCMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.38, ALogP 1.51, HBA 7, HBD 1, PSA 114.66, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(Cl)c(Cl)c3)nn2)s1
InChIKey: DOHMQSKSQLORCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 375.26, ALogP 2.95, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(F)c(Cl)c3)nn2)s1
InChIKey: FTBDJPKWQGOUDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 358.81, ALogP 2.44, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1Cl
InChIKey: CHPPSRXVHUMCEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.84, ALogP 2.31, HBA 7, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)s1
InChIKey: JJWPTVJWSMJVMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 432.27, ALogP 2.25, HBA 6, HBD 1, PSA 90.87, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c(F)c1
InChIKey: LZUOQRPFMHVHNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 402.45, ALogP 1.19, HBA 8, HBD 1, PSA 125.01, QED 0.7
Compound (SMILES): N#Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1C(F)(F)F
InChIKey: RBPMGTXZIWMAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.38, ALogP 2.53, HBA 7, HBD 1, PSA 114.66, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccccc3)nn2)s1
InChIKey: UOARDPLCODJNDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 306.37, ALogP 1.64, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GFJMOTDXBODBMP-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 442.6, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XDYVCRAAZIRFNS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 477.05, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RFTVPSPXEFTMPZ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 477.05, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RSDRRZSLZAUPDY-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 460.59, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YZMYQRUJNPJLOG-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 456.63, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): CC1=C(SCCO)C(=O)c2c(O)cccc2C1=O
InChIKey: ZRRLXKVXYXMANX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 SH2 domain (unknown origin) using 5-FAM-SpYLPQTV as probe assessed as inhibition of protein dimerization after 60 mins by fluorescence polarization assay
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 264.3, ALogP 1.77, HBA 5, HBD 2, PSA 74.6, QED 0.87
Compound (SMILES): O=C1C(SCCO)=CC(=O)c2c(O)cccc21
InChIKey: HEROAEFXCLXLPQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 SH2 domain (unknown origin) using 5-FAM-SpYLPQTV as probe assessed as inhibition of protein dimerization after 60 mins by fluorescence polarization assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 250.27, ALogP 1.38, HBA 5, HBD 2, PSA 74.6, QED 0.85
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCN2CCS(=O)(=O)CC2)c(Cl)c1
InChIKey: SILNVQUZVJOYTP-UVTDQMKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.91, ALogP 1.98, HBA 6, HBD 1, PSA 96.27, QED 0.73
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2cccs2)c(Cl)c1
InChIKey: VJCSPDGZXATDMY-ZROIWOOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.86, ALogP 4.55, HBA 4, HBD 1, PSA 58.89, QED 0.79
Compound (SMILES): CC(C)OCCOc1ccc(/C=C2\SC(O)=NC2=O)cc1Cl
InChIKey: DIPDCPKDIYHJPG-JYRVWZFOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 2738 nM (pChEMBL 5.559999942779541)
Descriptors: MW 341.82, ALogP 3.67, HBA 4, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)S1
InChIKey: OLKJQEQPKMQSNE-NVNXTCNLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.8, ALogP 4.15, HBA 6, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCc3ccccn3)c(Cl)c2)S1
InChIKey: XXWDBJFUKCUJRJ-GDNBJRDFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.82, ALogP 3.68, HBA 5, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): Cc1ncsc1CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1Cl
InChIKey: GMLBPJJJBSOOLH-AUWJEWJLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 5165 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.88, ALogP 4.05, HBA 6, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCC2)c(Cl)c1
InChIKey: NQQWAAXAZQXVCG-GDNBJRDFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 351.86, ALogP 4.83, HBA 3, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OC(=O)c3cccs3)c(Cl)c2)S1
InChIKey: VWANYMOSWSIPGL-GHXNOFRVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.82, ALogP 3.94, HBA 6, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCOC3CCCCC3)c(Cl)c2)S1
InChIKey: GBQLHOTZILANFI-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.88, ALogP 4.39, HBA 5, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCC3CCC3)c(Cl)c2)S1
InChIKey: SEUDSYXUWZQLHF-QPEQYQDCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.8, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): C=C(C)C1CCC(COc2ccc(/C=C3\SC(=O)NC3=O)cc2Cl)CC1
InChIKey: FMERZJYOXXKTLF-ZDLGFXPLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.92, ALogP 5.43, HBA 4, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCC3CCCC3)c(Cl)c2)S1
InChIKey: GXEAVBIAVRYXET-ZSOIEALJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.83, ALogP 4.23, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Cl)C1CC1
InChIKey: VZWBSOAWJLLIPF-QPEQYQDCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 323.8, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCc1ccc(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2Cl)nc1
InChIKey: UKLAFIXUMKWKSX-YVLHZVERSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.88, ALogP 4.24, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Oc3cccc([N+](=O)[O-])c3)c(Cl)c2)S1
InChIKey: QVDFHPGXVODEKD-AUWJEWJLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.78, ALogP 4.36, HBA 6, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Oc3cccc4c3CCCC4=O)c(Cl)c2)S1
InChIKey: IRIMFVOMHJJFRA-ZDLGFXPLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 399.86, ALogP 4.98, HBA 5, HBD 1, PSA 72.47, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCc3ccc([N+](=O)[O-])o3)c(Cl)c2)S1
InChIKey: YYPRSMPINYXMGS-JYRVWZFOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 394.79, ALogP 3.79, HBA 7, HBD 1, PSA 111.68, QED 0.45
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Oc3cccc(/C=C/[N+](=O)[O-])c3)c(Cl)c2)S1
InChIKey: UHUAZONODGRNMT-OCSBKKPVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.82, ALogP 4.7, HBA 6, HBD 1, PSA 98.54, QED 0.44
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc4c(c3)OCO4)c(Cl)c2)S1
InChIKey: LOJKPBAJFGUCDB-APSNUPSMSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.82, ALogP 3.97, HBA 6, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCC3CC4CCC3C4)c(Cl)c2)S1
InChIKey: KEBLMCRLTPTWEZ-PXNMLYILSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 363.87, ALogP 4.48, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: OIGWHIGVVSNMHC-DHDCSXOGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 345.81, ALogP 4.45, HBA 3, HBD 1, PSA 58.89, QED 0.83