lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: PZOXHDZLMHAWOO-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.52, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: LHLAOTASUXNYJL-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 451.99, ALogP 5.77, HBA 3, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIKey: PLKKZIPGZIROHA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 365.89, ALogP 4.56, HBA 5, HBD 1, PSA 64.11, QED 0.42
Compound (SMILES): COC(=O)c1cc(/N=C/c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: WPUXDICHLLZBRH-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 23990 nM (pChEMBL 4.619999885559082)
Descriptors: MW 334.35, ALogP 1.58, HBA 6, HBD 2, PSA 119.05, QED 0.65
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CVTWWUQHTBCDEB-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 56730 nM (pChEMBL 4.25)
Descriptors: MW 318.35, ALogP 1.87, HBA 5, HBD 1, PSA 98.82, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IJEQJCKQAKELNC-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 305.32, ALogP 1.99, HBA 5, HBD 1, PSA 115.66, QED 0.53
Compound (SMILES): COC(=O)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YZEOAYHOGOIEAH-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 318.35, ALogP 1.87, HBA 5, HBD 1, PSA 98.82, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2cc3ccccc3[nH]2)cc1)NO
InChIKey: FGJCGXHQLHHNFO-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): CC(C)c1cc(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: GQBWBPSOFIBIHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.5, ALogP 4.28, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccc(Cl)s3)cc(C(F)(F)F)n2)cc1
InChIKey: XCXPEOSNNAWFBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 447.89, ALogP 4.89, HBA 6, HBD 1, PSA 71.95, QED 0.6
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCN)C1
InChIKey: BBLNIRABOLSWIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.41, ALogP 1.76, HBA 6, HBD 1, PSA 64.27, QED 0.77
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCN)C1
InChIKey: FPBGNZDEFRUZFR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 268.39, ALogP 1.37, HBA 6, HBD 1, PSA 64.27, QED 0.79
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)C2=O
InChIKey: FZNUHYAOASPTOZ-DXBKKHHHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogen
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.52, ALogP 4.39, HBA 3, HBD 2, PSA 80.39, QED 0.8
Compound (SMILES): C[C@@H](O[C@@H]1[C@@H](c2ccc(F)cc2)CN2C(=O)OC[C@H]12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DYBBAWOUQNTPAE-RBYNONRVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.38, ALogP 5.93, HBA 3, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Oc1ccccc1CNCCNCc1ccccc1O
InChIKey: MLFXJCXPSODAIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.35, ALogP 1.98, HBA 4, HBD 4, PSA 64.52, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1
InChIKey: RWAABJPWMZNDQM-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 494.03, ALogP 6.28, HBA 4, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): CC(C)COc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: DEAAXOIQXULJJB-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 467.99, ALogP 5.61, HBA 4, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: FILCWTJCNLYKQZ-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.97, ALogP 5.36, HBA 4, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): CCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIKey: QTQBWKGZTBCDEM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.83, ALogP 3.78, HBA 5, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccc(OC)cc2)n1
InChIKey: GVHQDMHRJGJQHF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 347.44, ALogP 3.52, HBA 6, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCCc2ccccc2)n1
InChIKey: RGPCIPPBXWHJOD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 331.44, ALogP 3.56, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCC2CCCCC2)n1
InChIKey: TXTHBALAJYMVIQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.46, ALogP 3.9, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: OPUFYXLEFFRGSQ-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 260.32, ALogP 2.08, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(F)cc2)cc1
InChIKey: BKZPDMSMFWCHPI-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CCC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)cc1
InChIKey: RPARODMJDZLCCK-LOAGWBBBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.804 nM (pChEMBL 9.100000381469727)
Descriptors: MW 621.18, ALogP 4.19, HBA 6, HBD 4, PSA 133.99, QED 0.25
Compound (SMILES): COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CCC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)c1
InChIKey: SKULHFOJGDMADN-LOAGWBBBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 621.18, ALogP 4.19, HBA 6, HBD 4, PSA 133.99, QED 0.25
Compound (SMILES): CCOc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CCC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)cc1
InChIKey: AORYKNYADRTLFB-LHGWWSMPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.861 nM (pChEMBL 9.0600004196167)
Descriptors: MW 635.21, ALogP 4.58, HBA 6, HBD 4, PSA 133.99, QED 0.23
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2Cl)n1
InChIKey: ALKHYYXDOUGTKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.3, ALogP 4.82, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
InChIKey: DYWNNAFWJZOFIO-RZDMPUFOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.311 nM (pChEMBL 9.510000228881836)
Descriptors: MW 625.19, ALogP 3.94, HBA 7, HBD 4, PSA 133.99, QED 0.25
Compound (SMILES): COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: YWJXCIXBAKGUKZ-HJJNZUOJSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL6 (unknown origin)
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.27, ALogP -1.2, HBA 9, HBD 5, PSA 145.91, QED 0.42
Compound (SMILES): Cc1c(Cl)nc(-c2ccc(S(C)(=O)=O)cc2)nc1NCc1ccc(F)cc1
InChIKey: UPACSHHPMXAHHL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.88, ALogP 4.26, HBA 5, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): Cc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)s1
InChIKey: SMTBZOBLEASWDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 427.47, ALogP 4.55, HBA 6, HBD 1, PSA 71.95, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(CCCc3noc(=O)[nH]3)cc2)CC1
InChIKey: KVCPGCYYXWYSBS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 512.74, ALogP 6, HBA 5, HBD 1, PSA 82.44, QED 0.25
Compound (SMILES): CN(Cc1ccccc1)c1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: VEFMGCPKRDJLRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 454.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.44, ALogP 4.2, HBA 5, HBD 0, PSA 63.16, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(CCc3noc(=O)[nH]3)cc2)CC1
InChIKey: ULHCZVKWOWLTHL-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 498.71, ALogP 5.61, HBA 5, HBD 1, PSA 82.44, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCC3CC=CCC3)cc(C(F)(F)F)n2)cc1
InChIKey: UOXFFAVXHZCBJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.45, ALogP 4.33, HBA 5, HBD 1, PSA 71.95, QED 0.74
Compound (SMILES): COc1c(O)ccc2c(C)cc(=O)oc12
InChIKey: JHEDXMVWNCTPTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 206.2, ALogP 1.82, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): CN1CCC=C(c2nsnc2OCCN)C1
InChIKey: BGCLRGSSZNKEDA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.33, ALogP 0.59, HBA 6, HBD 1, PSA 64.27, QED 0.83
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: RSVOVHDOLNWYER-RYZVYYIHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogen
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.54, ALogP 4.18, HBA 3, HBD 3, PSA 83.55, QED 0.72
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCN)C1
InChIKey: BWVIYUMPYJOSEV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 254.36, ALogP 0.98, HBA 6, HBD 1, PSA 64.27, QED 0.79
Compound (SMILES): O=C(Cc1ccc(-c2csc(NC(=O)COc3ccccc3)n2)s1)NO
InChIKey: LHWRBBYEMYYRDD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.46, ALogP 2.94, HBA 7, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)NCCCC(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(CCOP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: XQQSNPZFGPRHRF-IRDAIUSFSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant NAALADase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1150.14
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1ccccc1)[C@@H]2O
InChIKey: BLOLGUACGJBTQO-SKKBRJBHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogen
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.51, ALogP 5.08, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): COc1cc(CCNC[C@H](O)c2cccc(Cl)c2)ccc1-c1ccc(C(=O)O)cc1
InChIKey: DDDSVPBMTTVIPQ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.91, ALogP 4.58, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIKey: VMUWYGVIWGRWFR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.86, ALogP 4.17, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): COc1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: GJHBKVIBXKWYDK-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 31270 nM (pChEMBL 4.5)
Descriptors: MW 320.37, ALogP 2.1, HBA 5, HBD 1, PSA 90.98, QED 0.85
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2cccc(Cl)c2)n1
InChIKey: AESHNCRRLLSPTG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.86, ALogP 4.17, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): CCOc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)cc1
InChIKey: LNHRTRZCVQIXSW-LOAGWBBBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 653.25, ALogP 4.64, HBA 7, HBD 4, PSA 133.99, QED 0.22
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccc3c(c2)OCO3)NC(=O)c2cccc(N)c2Cl)CSC1(C)C
InChIKey: AUGWMEGRUVDLOM-RVVSJWLRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 653.2, ALogP 3.97, HBA 8, HBD 4, PSA 143.22, QED 0.25
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(N)c2Cl)CSC1(C)C
InChIKey: XCMSKSMSGDIXRD-DOEKTCAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.353 nM (pChEMBL 9.449999809265137)
Descriptors: MW 595.17, ALogP 3.93, HBA 6, HBD 4, PSA 124.76, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(Cl)cc(NCc3ccc(F)cc3)n2)cc1
InChIKey: SWXNCGKRMSZERA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 391.86, ALogP 3.95, HBA 5, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): Cc1c(NCc2ccc(F)cc2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F
InChIKey: LUQJBJOLCWRJMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 439.43, ALogP 4.63, HBA 5, HBD 1, PSA 71.95, QED 0.59
Compound (SMILES): CCc1c(NCc2ccc(F)cc2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F
InChIKey: CJACECOSCQHMQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 453.46, ALogP 4.88, HBA 5, HBD 1, PSA 71.95, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: QMVIJTCHNUELBZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.78, ALogP 7.34, HBA 5, HBD 1, PSA 65.37, QED 0.19
Compound (SMILES): Cc1ccsc1CNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: INFDEZHSLNCPHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 527.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.47, ALogP 4.55, HBA 6, HBD 1, PSA 71.95, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: GECFBNZUIZKPOM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 484.73, ALogP 6.56, HBA 5, HBD 1, PSA 65.37, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccc(N)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: VCIQSIDGLSVXMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 211.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 422.43, ALogP 3.76, HBA 6, HBD 2, PSA 97.97, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NC3CCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: GXHXLOMQBVIGJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 191.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.41, ALogP 3.92, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NC3CCCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: MPDFLWPEZWWSLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 252.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.44, ALogP 4.31, HBA 5, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): CC(C)CNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: BNTGOEPCMBIMOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 373.4, ALogP 3.63, HBA 5, HBD 1, PSA 71.95, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCC3CCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: WTCWSNZPMYJGPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.17, HBA 5, HBD 1, PSA 71.95, QED 0.82
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCO)C1
InChIKey: CYEGUIQJLAFDDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 269.37, ALogP 1.41, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCO)C1
InChIKey: NWUNHTNQYCHZGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 255.34, ALogP 1.02, HBA 6, HBD 1, PSA 58.48, QED 0.8
Compound (SMILES): O=C(Cc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)s1)NO
InChIKey: HUJWYILIOQITFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 373.46, ALogP 3.1, HBA 6, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): C[C@@H](O[C@@H]1[C@@H](c2ccccc2)CN2C(=O)OC[C@H]12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FJLCUOVCNWYREI-HAFFEQERSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.39, ALogP 5.79, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): O=C(O)CCC(CP(=O)(O)OCc1ccccc1)C(=O)O
InChIKey: JGRMTHDUZLFHMF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase expressed in LNCaP human prostate cancer cells
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 316.25, ALogP 1.95, HBA 4, HBD 3, PSA 121.13, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2Cl)cc1
InChIKey: IQKCPEMRGFWRHP-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 430.33, ALogP 5.22, HBA 3, HBD 3, PSA 69.56, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c(Cl)c1
InChIKey: IARRSRXBOVXHAU-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.33, ALogP 5.22, HBA 3, HBD 3, PSA 69.56, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: IMKLPAKQJLGLLO-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 425.91, ALogP 4.58, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c(F)c1
InChIKey: XNRSXLNSTYMEFF-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 413.88, ALogP 4.71, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccccc2Cl)n1
InChIKey: GCOZWYSMVAXUDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4149 nM (pChEMBL 5.380000114440918)
Descriptors: MW 351.86, ALogP 4.17, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(SCc2ccccc2)n1
InChIKey: DYRGWIPSUCOGPQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 317.41, ALogP 3.52, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccccc2)n1
InChIKey: GACMOWSTZKJISX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 317.41, ALogP 3.52, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(/C=N/c2ccc(O)cc2)cc1
InChIKey: JIUBJFJXEOSCTQ-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 51830 nM (pChEMBL 4.289999961853027)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)c1
InChIKey: YDEDQHURUUATAT-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 639.22, ALogP 4.25, HBA 7, HBD 4, PSA 133.99, QED 0.24
Compound (SMILES): COc1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LUJHBBKHUFVFIV-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 60740 nM (pChEMBL 4.21999979019165)
Descriptors: MW 290.34, ALogP 2.09, HBA 4, HBD 1, PSA 81.75, QED 0.88
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccc(S(C)(=O)=O)cc3)nc(Cl)c2C)cc1
InChIKey: CPWSVKDSMILXBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.92, ALogP 4.43, HBA 5, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): CS(=O)(=O)Oc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: LYXFREHNYNXYMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.51, ALogP 3.52, HBA 8, HBD 1, PSA 115.32, QED 0.49
Compound (SMILES): Cc1ccc(CNc2cc(Cl)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: OZXACHALPXFLIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 387.89, ALogP 4.12, HBA 5, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccc(O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: CZXMLLSNIMHIFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.42, ALogP 3.88, HBA 6, HBD 2, PSA 92.18, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: ADGVIZHVXUKABB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.68, ALogP 5.78, HBA 5, HBD 1, PSA 65.37, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)cc(C(F)(F)F)n2)cc1
InChIKey: HXGUASPMWZNLTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.44, ALogP 4.05, HBA 6, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): CCCCCNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: ZQKAMOJUSKAPGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.43, ALogP 4.17, HBA 5, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccc4ccccc4c3)cc(C(F)(F)F)n2)cc1
InChIKey: DANDLPFZAMNFGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.48, ALogP 5.33, HBA 5, HBD 1, PSA 71.95, QED 0.44
Compound (SMILES): CN1CCC=C(c2nsnc2OCCO)C1
InChIKey: WHAQMRQEGQYTPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 241.32, ALogP 0.63, HBA 6, HBD 1, PSA 58.48, QED 0.84
Compound (SMILES): OCC1CC=CC1n1cnc2c(NCc3ccccc3I)ncnc21
InChIKey: HNEJDCMBAFNXAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-N6-phenylisopropyladenosine from adenosine A1 receptor in rat cerebral cortical membrane
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 447.28, ALogP 3.15, HBA 6, HBD 2, PSA 75.86, QED 0.46
Compound (SMILES): OCC1CC=CC1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: LCPPHPSXDHUUDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-N6-phenylisopropyladenosine from adenosine A1 receptor in rat cerebral cortical membrane
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.38, ALogP 2.29, HBA 6, HBD 2, PSA 75.86, QED 0.85
Compound (SMILES): C[C@@H](O[C@@H]1[C@@H](c2ccc(F)cc2)CN(C(=O)OC(C)(C)C)[C@H]1CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UBQDOJPOYGFWGG-XKRTTZHXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.5, ALogP 6.7, HBA 4, HBD 1, PSA 59, QED 0.42
Compound (SMILES): C[C@@H](O[C@@H]1[C@@H](c2ccccc2)CN(C(=O)OC(C)(C)C)[C@H]1CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PSLREODRWYTHEC-ZHHJKBAOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 533.51, ALogP 6.57, HBA 4, HBD 1, PSA 59, QED 0.44
Compound (SMILES): CCOC(=O)CCN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1
InChIKey: BPMZBEJQLCBOPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 558.1, ALogP 4.5, HBA 7, HBD 0, PSA 96.88, QED 0.34
Compound (SMILES): NCCN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1
InChIKey: VLKVNRAHZUFUBY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 501.05, ALogP 3.51, HBA 6, HBD 1, PSA 96.6, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: FLWXLMCWOAPBNP-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409.91, ALogP 4.88, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1Cl
InChIKey: WEIFZOFGEUQELC-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.33, ALogP 5.22, HBA 3, HBD 3, PSA 69.56, QED 0.43
Compound (SMILES): COc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: IBPCNRNTIRZRJZ-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.91, ALogP 4.58, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(SCCC)n1
InChIKey: MFLLCAQHZQKDSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 269.37, ALogP 2.73, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CCCSc1nc(NC(=O)CC)cc(OC)n1
InChIKey: DZGIGWSCYGMAOL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 255.34, ALogP 2.34, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): CCCOc1cc(NC(=O)CC)nc(SCCC)n1
InChIKey: LDWFVJJZFOZGAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 283.4, ALogP 3.12, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(/C=N/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: LTKSOHROHPRZAS-DJKKODMXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 43890 nM (pChEMBL 4.360000133514404)
Descriptors: MW 328.31, ALogP 3.1, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YSDJBKAMQOFRPG-GZTJUZNOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 64420 nM (pChEMBL 4.190000057220459)
Descriptors: MW 303.39, ALogP 2.15, HBA 4, HBD 1, PSA 75.76, QED 0.88
Compound (SMILES): C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-OSJVMJFVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GFCNORPCMFOXDQ-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 63220 nM (pChEMBL 4.199999809265137)
Descriptors: MW 274.35, ALogP 2.39, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)cc1
InChIKey: KRNYNRYZARNPTH-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 639.22, ALogP 4.25, HBA 7, HBD 4, PSA 133.99, QED 0.24
Compound (SMILES): CCc1c(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F
InChIKey: CDYDNSAEJNAEKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.5, ALogP 4.8, HBA 6, HBD 1, PSA 71.95, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: XEPCODNIKBFELQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 568.85, ALogP 7.75, HBA 5, HBD 1, PSA 82.44, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: ASANVOVJPUUIFV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 596.9, ALogP 8.53, HBA 5, HBD 1, PSA 82.44, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3nccs3)cc(C(F)(F)F)n2)cc1
InChIKey: HNCSDHWKXKOFOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 459.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.43, ALogP 3.63, HBA 7, HBD 1, PSA 84.84, QED 0.69
Compound (SMILES): Cn1cccc1CNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: GNJSDQWCVFRBLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 410.42, ALogP 3.52, HBA 6, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCC3CCCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: CEXFXPGETITBPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.45, ALogP 3.8, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCC3CCCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: GMIANBJBVYZECH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 4.56, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): OCC1CC=CC1n1cnc2c(NC3CC3)ncnc21
InChIKey: RJNKBDDKQIIHKR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-N6-phenylisopropyladenosine from adenosine A1 receptor in rat cerebral cortical membrane
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 271.32, ALogP 1.51, HBA 6, HBD 2, PSA 75.86, QED 0.82
Compound (SMILES): O=C(CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1)ON1CCOCC1
InChIKey: JEWICXVFJNGFJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 615.15, ALogP 3.59, HBA 9, HBD 0, PSA 109.35, QED 0.34
Compound (SMILES): CCOC(=O)CN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1
InChIKey: PNXHHBOOJOYZML-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 544.07, ALogP 4.11, HBA 7, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1F
InChIKey: WBFWOCOUPSZWOW-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 413.88, ALogP 4.71, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: HZKRWCFFQJZYJJ-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.91, ALogP 4.88, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(/C=N/c2ccc(F)cc2)cc1
InChIKey: JAKLWQFGJXPTHN-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OC)n1
InChIKey: FJZVGFGVKMNZEN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 241.32, ALogP 1.95, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(/C=N/c2ccccc2)cc1
InChIKey: XUMZYVTUPBUWOY-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 63590 nM (pChEMBL 4.199999809265137)
Descriptors: MW 260.32, ALogP 2.08, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccc3c(c2)OCO3)NC(=O)c2cccc(N)c2Cl)CSC1(C)C
InChIKey: SOMIJTAFVJYENM-MXSCXNJPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.163 nM (pChEMBL 9.789999961853027)
Descriptors: MW 639.17, ALogP 3.66, HBA 8, HBD 4, PSA 143.22, QED 0.26
Compound (SMILES): CCOC(=O)CN(CCCOc1ccc2ccccc2c1)c1ccc(OC)cc1
InChIKey: DGUBUYRIWNCHNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPARgamma
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 393.48, ALogP 4.69, HBA 5, HBD 0, PSA 48, QED 0.37
Compound (SMILES): Cc1c(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F
InChIKey: XKFJWBYEOMEPFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.47, ALogP 4.55, HBA 6, HBD 1, PSA 71.95, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)c2)oc2cc(O)cc(O)c12
InChIKey: IMKDLTDRZZSWPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): Cc1c(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F
InChIKey: FDOPNLKNBDADAV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.44, ALogP 4.49, HBA 5, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): COCOc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: LRNRNRXNIMUPQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.47, ALogP 4.16, HBA 7, HBD 1, PSA 90.41, QED 0.5
Compound (SMILES): COc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: KYLKTAXUOXQYNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 272.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.44, ALogP 4.19, HBA 6, HBD 1, PSA 81.18, QED 0.62