lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIKey: IKGYVUZSXPRLMO-ZWKOTPCHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity was evaluated on serine protease trypsin.
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 412.36, ALogP 3.51, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC2CCCCC2)CC(=O)NO)cc1
InChIKey: YFKWYMMUDUFOOX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)C(C)c2ccccc2)cc1
InChIKey: MTRUAHVPTPWCQA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.44, ALogP 2.54, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: JNJHUFNAFHUGBJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.42, ALogP 1.89, HBA 7, HBD 2, PSA 119, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CC(C)CC(C)(C)C)cc1
InChIKey: ZLXAYIGZHIXCJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.5, ALogP 3.2, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2F)cc1
InChIKey: OTKZRHXBUKGBJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: YPEWWAVXGZAWDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.42, ALogP 4.17, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: FSTKZHSQBMVHOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 443.88, ALogP 4.68, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LGLNOLKJZSIGPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIKey: BMHVHOJXEQTIEA-SIKLNZKXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity was evaluated on serine protease trypsin.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 479.02, ALogP 2.37, HBA 5, HBD 3, PSA 113.76, QED 0.5
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(Cl)c1
InChIKey: OPLOHJRHPZEWDO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.96, ALogP 3.07, HBA 5, HBD 2, PSA 97.27, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCc2ccccc2)CC(=O)NO)cc1
InChIKey: JXKHWYPWBNGVBP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 377.46, ALogP 2.76, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): Cc1nn(C)c(NC(=O)CNCCCN2CCCCC2C)c1C(=O)c1ccccc1F
InChIKey: QUTKAZRSRKFOMI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Binding affinity against beta-2 adrenergic receptor in rat brain using [3H]DHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 2.89, HBA 6, HBD 2, PSA 79.26, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: UFSJAWLGOHKVBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 414.38, ALogP 4.11, HBA 5, HBD 0, PSA 61.19, QED 0.6
Compound (SMILES): Cc1ccccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: SRVKFGCVJMHEKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): COc1ccccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UQBYHHQPCFRQSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.39, ALogP 3.97, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Br)c2)cc1
InChIKey: DHRWMANEHKIRBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.25, ALogP 3.97, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: OTAKXFOXYSLTCG-KNSFHFJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Compound was tested for its inhibitory activity against human beta-Secretase (BACE)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 722.01, ALogP 4.15, HBA 8, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): CCCCC(CC)C(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RZEIFKHIQYQVQH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.47, ALogP 2.95, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: OUYWTARRIITHBX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.77, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: JEFBYIWPDIJORK-URLMMPGGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was measured for the inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 646.64, ALogP 5.02, HBA 6, HBD 5, PSA 191.73, QED 0.08
Compound (SMILES): CCCCCNC(=O)Nc1c(CCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIKey: FLASAYJQWIWHOK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.65, ALogP 6.26, HBA 4, HBD 2, PSA 62.19, QED 0.31
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-AATRIKPKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1cc(/C=C/c2ccncc2)cc(OC)c1
InChIKey: HXJQPOSPRKZPGS-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
InChIKey: PDHAOJSHSJQANO-OWOJBTEDSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CCCOc1ccc(NS(C)(=O)=O)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: CRFFZGAVKNNBKJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 391.45, ALogP 1.79, HBA 7, HBD 2, PSA 118.97, QED 0.66
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1
InChIKey: AKFPMLBVLWZSQX-CSKARUKUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.4, ALogP 2.83, HBA 4, HBD 1, PSA 64.15, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: HBDOUVSVVYQJQQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 3.5, HBA 7, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIKey: MRSWFEPPCGEHKT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CCCOc1ccc(C(=O)CN2CCOCC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: XWJGPHILZLOFON-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.49, ALogP 1.94, HBA 8, HBD 1, PSA 102.34, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1cccnc1N(C1CC1)c1ncccc1-2
InChIKey: VJGRDTMGDGDUAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 290.33, ALogP 2.65, HBA 6, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): Cc1ccc(F)cc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: VNLFEGRFORFERP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.38, ALogP 4.41, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CCCOc1ccc(-c2csc(-c3cccnc3)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: SJCVBERFLJKEBJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.57, ALogP 5.09, HBA 8, HBD 1, PSA 98.58, QED 0.35
Compound (SMILES): CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: IHAPKVAVVGGFNM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.59, ALogP 5.69, HBA 7, HBD 1, PSA 85.69, QED 0.33
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2c(C)ccnc21
InChIKey: BHQQDVQUHQVYDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 277.33, ALogP 3.11, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCN1c2ncccc2-c2nc(C)cn2-c2cccnc21
InChIKey: ZAFDJXIMNBOBII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 277.33, ALogP 3.11, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: MQWARLALXCOJKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.25, ALogP 5.27, HBA 4, HBD 0, PSA 51.96, QED 0.56
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2cccnc21
InChIKey: BFLKQCLCTWVXBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 277.33, ALogP 3.11, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: LCJFXGJVEJVLLZ-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.58, ALogP 3.79, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: PEUVGLHBVHFKPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCCOc1ccc(N(C)C)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: ALYKWZQKEAKZMJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.44, ALogP 2.97, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BCUGCHZRMKTPMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity measured in isolated guinea pig left ileum (M3 receptor)
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.63, ALogP 4.54, HBA 5, HBD 1, PSA 68.78, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc(F)cc(C(F)(F)F)c2)cc1
InChIKey: SHQZLTPDLDMNEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 452.35, ALogP 5.12, HBA 4, HBD 0, PSA 51.96, QED 0.52
Compound (SMILES): COc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: VGXVISZXWFXQTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 4.11, HBA 5, HBD 0, PSA 61.19, QED 0.6
Compound (SMILES): CCCOc1ccc([N+](=O)[O-])cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: DRKXFOGKAMGWJN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.37, ALogP 2.81, HBA 7, HBD 1, PSA 115.94, QED 0.54
Compound (SMILES): CN[C@H](CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WVGPGNPCZPYCLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.3, ALogP -1.5, HBA 9, HBD 3, PSA 116.76, QED 0.63
Compound (SMILES): CCCOc1ccc(N(C)C)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: DPLCFJGPNXCCRN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.42, ALogP 2.49, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): CCCOc1ccc(N)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: BVZYXQOYVZEIIL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.39, ALogP 2.49, HBA 6, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CCCCc1nc2ccn(CC(=O)N(c3ccccc3)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BHLCMOUGUBJVCV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity against angiotensin II receptor type 2 (AT2) of rat adrenal medulla.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 634.74, ALogP 6.8, HBA 8, HBD 1, PSA 114.59, QED 0.17
Compound (SMILES): CCCCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: CQVJTTOZTTVVBK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.6, ALogP 3.52, HBA 8, HBD 1, PSA 114.59, QED 0.32
Compound (SMILES): CSc1ccc(C2=C3c4ccccc4CCC3(O)OC2=O)cc1
InChIKey: VEEFXCOUSJWNNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 324.4, ALogP 3.51, HBA 4, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: SRLMLQNXERJQPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from rat heart muscarinic M2 receptor after 60 mins by scintillation counting method
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 462.64, ALogP 5.14, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: XPSJJAPGXDXLHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.88, ALogP 3.77, HBA 6, HBD 0, PSA 78.26, QED 0.6
Compound (SMILES): Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
InChIKey: FFCLQMGMGYVLJX-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.33, ALogP 3.15, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]cnc2-c2ccc(F)cc2)cc1
InChIKey: DZGGWOMRAPJALB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.36, ALogP 3.29, HBA 3, HBD 1, PSA 62.82, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Br)c2)cc1
InChIKey: FRLZXIJLTHRCBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.26, ALogP 4.72, HBA 4, HBD 0, PSA 51.96, QED 0.59
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2c(C)noc2n1
InChIKey: LZRFJYCFGODTNG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 3.09, HBA 6, HBD 1, PSA 81.27, QED 0.79
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)C2)c1
InChIKey: IJNLKIBEOFRWDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 380.47, ALogP 3.77, HBA 3, HBD 2, PSA 68.16, QED 0.72
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3F)C2)c1
InChIKey: QGAROWKDUWSNKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 412.48, ALogP 4.3, HBA 3, HBD 2, PSA 68.16, QED 0.67
Compound (SMILES): Cc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIKey: DZZRVNYSBGNSMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 414.84, ALogP 4.92, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CCCOc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: ZYDIZGQDEXIQBU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 4.36, HBA 7, HBD 2, PSA 114.37, QED 0.38
Compound (SMILES): CCCOc1ccc(Nc2nnc(N)[nH]2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: QQIRFUFJHGCBNR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 1.86, HBA 9, HBD 4, PSA 152.42, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]2C[C@H]1[C@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 5
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
InChIKey: XQVYIQZBDOGEHG-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthetase
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 256.26, ALogP 2.68, HBA 4, HBD 1, PSA 68.26, QED 0.78
Compound (SMILES): O=C(O)c1ccc2oc(Cn3ccnc3)c(Cl)c2c1
InChIKey: XNLCCCMIHMEYFJ-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.68, ALogP 3.03, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2ccc(Cl)cc2)cc1
InChIKey: UYBKGLYLRCILLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.82, ALogP 3.47, HBA 5, HBD 0, PSA 75.75, QED 0.72
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: VINYAOVGJDEGTH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.35, ALogP 2.42, HBA 5, HBD 1, PSA 72.8, QED 0.8
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2c[nH]nc2n1
InChIKey: IYGMTQNYBNTEGD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 2.51, HBA 5, HBD 2, PSA 83.92, QED 0.76
Compound (SMILES): Cc1c(Cn2ccnc2)ccc2c(C(=O)O)cccc12
InChIKey: OYUNUZSSMWXOLO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.09, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)cc2)cc1
InChIKey: ZNBMTIXROHIRAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(Cl)cc2)cc1
InChIKey: DWOMXLCOZHJDME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 400.81, ALogP 4.62, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCOc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: RCAFDWRZBCCVMU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 441.5, ALogP 3.87, HBA 7, HBD 2, PSA 114.37, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: MOEVUYXPOZLPNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.52, ALogP 4.16, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]2C[C@H]1[C@@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-UOPPWDSKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Compound was tested for the inhibition of metabotropic glutamate receptor 2 (mGluR2).
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NC1CCCCC1
InChIKey: MEHWGATUJGCLAW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.6, ALogP 6.09, HBA 4, HBD 2, PSA 68.18, QED 0.41
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: BGIIQHLOAQSIFC-RBUKOAKNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.48, ALogP 4.42, HBA 3, HBD 2, PSA 77.84, QED 0.48
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1cccc(C(F)(F)F)c1
InChIKey: BODQJJXRLLGDOE-WZUSVKQHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.46, ALogP 4.19, HBA 3, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: QCNGZGPHRQTPPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.95, ALogP 4.08, HBA 5, HBD 0, PSA 72.27, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(F)cc2)cc1
InChIKey: SAIACBNNMWKMEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: VRTZBZDNYJHHDP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.39, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)cc1
InChIKey: DLXQYZVXNWRFSG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.37, ALogP 3.69, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): CCCOc1ccc(-c2cccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: DJDGIMIMAXMVTM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.47, ALogP 4.15, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: DFMMVTOIQOKHSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.5, ALogP 4.02, HBA 3, HBD 2, PSA 68.16, QED 0.72
Compound (SMILES): CCCOc1ccc([N+](=O)[O-])cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: JKSKMEXKYFYHOV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.34, ALogP 2.33, HBA 7, HBD 1, PSA 115.94, QED 0.56
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2c(C)snc2n1
InChIKey: MTVDMPGRAIESLV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.37, ALogP 3.56, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): CN(C)c1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIKey: BVMHGKDLDJCDMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.88, ALogP 4.68, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): COc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIKey: XPQLISBQIKHNNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.84, ALogP 4.62, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): CCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: DUHSRERDUDMRPS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.47, ALogP 4.2, HBA 6, HBD 3, PSA 113.93, QED 0.41
Compound (SMILES): CCCOc1ccc(-c2nc(C)cs2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: UEJFZHMZCDQXPA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.52, ALogP 4.34, HBA 7, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: JHJVGMKZQAABON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccccc3)C2)c1
InChIKey: NWKFPOZMFAYKOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 376.5, ALogP 4.02, HBA 3, HBD 2, PSA 68.16, QED 0.72
Compound (SMILES): CCCOc1ccc(NC(N)=O)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: PXWPWTBIYIUUEF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.39, ALogP 1.91, HBA 6, HBD 3, PSA 127.92, QED 0.64
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2cnccc2n1
InChIKey: TZSPLARREHCKFL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.19, HBA 5, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): CNC(=O)Oc1cccc2c1OC(C)(C)C2
InChIKey: DUEPRVBVGDRKAG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.26, ALogP 2.12, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CCCOc1ccc(NC(=S)NC(=O)OCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: GTJIAMAJUZVCPV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.52, ALogP 2.86, HBA 8, HBD 3, PSA 123.16, QED 0.5
Compound (SMILES): CCCOc1ccc(NC(=O)NCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: SSERZJAKCBZRSU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.44, ALogP 2.56, HBA 6, HBD 3, PSA 113.93, QED 0.6
Compound (SMILES): CCCOc1ccc(NC(N)=S)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: NOPBWPLSUBLPKN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.45, ALogP 2.08, HBA 6, HBD 3, PSA 110.85, QED 0.59
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2scc(C)c2n1
InChIKey: HGFSMFHLDNRFTM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.38, ALogP 4.16, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2sccc2n1
InChIKey: KLYGYIPIIYFVHF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.36, ALogP 3.85, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2c(C)csc2n1
InChIKey: XNNVIRKXMRBRIZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 300.38, ALogP 4.16, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GPIAAPGFNDKAPX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.44, ALogP 1.53, HBA 6, HBD 0, PSA 90.24, QED 0.43
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: GYYGQJMROIRYRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.43, ALogP 1.76, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): CCCCCNC(=O)Nc1c(CO)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: OPAYAXOOUDLIDP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against Acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes (>, denotes no effect at the concentration indicated)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.58, ALogP 5.13, HBA 5, HBD 3, PSA 88.41, QED 0.33
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIKey: XXVLKDRPHSFIIB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 313.31, ALogP 1.91, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): CCCOc1ccc(NC(=S)NCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: VZFMPOBNGWMGHB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.51, ALogP 2.73, HBA 6, HBD 3, PSA 96.86, QED 0.55
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIKey: KWLPAWJPUXLNRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccccc3F)C2)c1
InChIKey: FIHBKUQPDFXYIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2F)cc1
InChIKey: YWHWGDCPWAFBRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IEUVWSLWXXXJLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.44, ALogP 2.64, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CCCCCNC(=O)Nc1c(NC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: OYJATRYNSJBDHY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.6, ALogP 5.68, HBA 5, HBD 3, PSA 80.21, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(N)c2)cc1
InChIKey: AJXDBFONDYHZFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.38, ALogP 3.54, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CN)nc2-c2ccc(Cl)cc2)cc1
InChIKey: OUQOMELNMSVNLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.85, ALogP 3.05, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): Fc1ccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)cc1
InChIKey: QONNLUMTBIZJFP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): CN([C@H]1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)[C@@H]1O)S(C)(=O)=O
InChIKey: SRZRLJWUQFIZRH-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.44, ALogP 2.87, HBA 5, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): CCS(=O)(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: HVSJHHXUORMCGK-KGLIPLIRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.4, ALogP 1.41, HBA 5, HBD 1, PSA 90.63, QED 0.91