lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1
InChIKey: AKFPMLBVLWZSQX-CSKARUKUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.4, ALogP 2.83, HBA 4, HBD 1, PSA 64.15, QED 0.75
Compound (SMILES): CC(=O)Nc1ncc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cc1C
InChIKey: LVJNPHOHTRAEBH-MDZDMXLPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.46, ALogP 3.51, HBA 4, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: HBDOUVSVVYQJQQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
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 aorta homogenate.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.49, ALogP 1.94, HBA 8, HBD 1, PSA 102.34, QED 0.58
Compound (SMILES): CCCCc1nc2ccnc(O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RZINJLAVRWFBLD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II induced contractions in rabbit aortic rings
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.47, ALogP 4.89, HBA 5, HBD 2, PSA 88.24, QED 0.46
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 rA.dT template primer
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 290.33, ALogP 2.65, HBA 6, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): CCCCCCC(N)c1csc(S(N)(=O)=O)c1
InChIKey: JWLNMLSEQZZQDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.43, ALogP 2.37, HBA 4, HBD 2, PSA 86.18, QED 0.75
Compound (SMILES): CCCCC(N)c1csc(S(N)(=O)=O)c1
InChIKey: MBEQHZLHLIYHMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 248.37, ALogP 1.59, HBA 4, HBD 2, PSA 86.18, QED 0.83
Compound (SMILES): COc1cccc(NC(=O)NCCCN2CCCC(CCc3ccccc3)C2)c1
InChIKey: LLXUCLCWOOURAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against serotonin 5-hydroxytryptamine 2A receptor was determined using human [125I]-eotaxin
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.55, ALogP 4.55, HBA 3, HBD 2, PSA 53.6, QED 0.61
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) 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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 rA.dT template primer
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
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 rA.dT template primer
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.33, ALogP 3.11, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCCCNC(C)c1csc(S(N)(=O)=O)c1
InChIKey: GZWJCAAQYGZHFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 262.4, ALogP 1.85, HBA 4, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1
InChIKey: DDWSIYUDPGTEJC-CZJGYAGKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.64, ALogP 5.31, HBA 4, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2C[C@@H]3Cc4ccc(F)cc4C[C@H]3C2)c1
InChIKey: UEZCEACAQLYPRG-SFTDATJTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.51, ALogP 3.89, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CNC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: KIYZUCFVROTDCA-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 508.6, ALogP 2.84, HBA 7, HBD 3, PSA 117.07, QED 0.38
Compound (SMILES): CCCCc1nc2ccn(Cc3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ABXPQQANEFDOLU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against AT1 receptor in the presence of 0.01% BSA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 515.62, ALogP 5.48, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc(-c2ccncc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: VNKYELUDURRANE-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.34, ALogP 1.36, HBA 8, HBD 1, PSA 114.38, QED 0.63
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 rA.dT template primer
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 277.33, ALogP 3.11, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(CC2=CCCCC2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: UDZVQXOVPIBUJT-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.41, ALogP 2.34, HBA 7, HBD 1, PSA 101.49, QED 0.47
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2ccccc2)c1
InChIKey: QXDGJWGKNDYCKN-QHCPKHFHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 527.65, ALogP 5.15, HBA 6, HBD 2, PSA 87.97, QED 0.29
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: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)c2ccccc2)cs1
InChIKey: WPZIJVHISQMQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 267.33, ALogP 1.63, HBA 4, HBD 1, PSA 77.23, QED 0.86
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity measured in isolated guinea pig left atrium (M2 receptor)
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 357.37, ALogP 2.81, HBA 7, HBD 1, PSA 115.94, QED 0.54
Compound (SMILES): CCCCc1nc2ccn(CC(=O)OC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UHYDTDXHNHZWIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against AT1 receptor in the presence of 0.01% BSA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.56, ALogP 3.61, HBA 9, HBD 1, PSA 120.58, QED 0.31
Compound (SMILES): CN[C@H](CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2A receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(C2CC2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: YHCPTBQDJKEVNL-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.32, ALogP 1.17, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): O=C(O)c1ccc2sc(Cn3ccnc3)c(Cl)c2c1
InChIKey: SHDMRXKGCWBVBO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 292.75, ALogP 3.5, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1
InChIKey: SIBIOTUKPPIJSS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 515.61, ALogP 4.34, HBA 5, HBD 2, PSA 92.89, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(F)c2)cc1
InChIKey: QCQYWHNLZXADIL-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(-c2csc(C)n2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: QLCDUNSKJHLCIY-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.39, ALogP 1.73, HBA 9, HBD 1, PSA 114.38, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(-c2cnc3ccccc3c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: WLBCDXPCLZMXIS-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.4, ALogP 2.51, HBA 8, HBD 1, PSA 114.38, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(-c2cc(Cl)nc(Cl)c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: HDWAHSLYVWHCPM-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.23, ALogP 2.66, HBA 8, HBD 1, PSA 114.38, QED 0.44
Compound (SMILES): CCCCc1nc2ccn(CC(N)=O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XMZLTEXZGOCLFC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against AT1 receptor in the presence of 0.01% BSA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.55, ALogP 2.92, HBA 8, HBD 2, PSA 137.37, QED 0.33
Compound (SMILES): CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WVGPGNPCZPYCLK-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 = 10000 nM (pChEMBL 5)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.39, ALogP 2.49, HBA 6, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CCCCc1nc2ccn(CC(=O)O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MEIWZVPKRQJOOT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against AT1 receptor in the presence of 0.01% BSA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.53, ALogP 3.52, HBA 8, HBD 2, PSA 131.58, QED 0.33
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: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 634.74, ALogP 6.8, HBA 8, HBD 1, PSA 114.59, QED 0.17
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(F)(F)F)c1
InChIKey: TZPRYUQCKRSRIX-SFHVURJKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.55, ALogP 4.5, HBA 6, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): CC(C)(C)N(CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)C1CCCCN1
InChIKey: MUQGEOQOYLOCJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.68, ALogP 0.38, HBA 7, HBD 5, PSA 163.09, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1
InChIKey: YLFBPUKBMRJHLM-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.81, ALogP 4.62, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(O)nc4ccccc43)CC1)C2Cc1cccnc1
InChIKey: XGRFTVVYUASJBI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 525.65, ALogP 4.24, HBA 7, HBD 2, PSA 92.51, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc(-c2cc(Cl)cc(Cl)c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: DWVXJMXXTULGDP-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.24, ALogP 3.27, HBA 7, HBD 1, PSA 101.49, QED 0.58
Compound (SMILES): CCCCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: CQVJTTOZTTVVBK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from muscarinic M1 receptor (unknown origin) expressed in mouse A9L cells after 60 mins by scintillation counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.64, ALogP 5.14, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2-c2nc(C)co2)C1=O
InChIKey: DWADBTCPCYEZHD-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.39, ALogP 2.81, HBA 8, HBD 1, PSA 101.22, QED 0.71
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2C#N)C1=O
InChIKey: GUDMCYHVDHFCGL-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.33, ALogP 1.72, HBA 7, HBD 1, PSA 98.98, QED 0.87
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 100 nM (pChEMBL 7)
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: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.48, ALogP 4.3, HBA 3, HBD 2, PSA 68.16, QED 0.67
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3nc(S)n(c23)CC1C
InChIKey: RCSLUNOLLUVOOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 321.88, ALogP 4.15, HBA 4, HBD 1, PSA 21.06, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: GDPWWZPDWRFGIN-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 397.35, ALogP 1.87, HBA 9, HBD 1, PSA 144.63, QED 0.33
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 455.52, ALogP 4.36, HBA 7, HBD 2, PSA 114.37, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc(-c2cccc(Br)c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: XOHKOCNFVBVEEY-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.25, ALogP 2.72, HBA 7, HBD 1, PSA 101.49, QED 0.57
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.43, ALogP 1.86, HBA 9, HBD 4, PSA 152.42, QED 0.39
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2-c2nnn(C)n2)C1=O
InChIKey: WKVHCLGIAQDALT-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.38, ALogP 1.04, HBA 10, HBD 1, PSA 118.79, 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-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 1
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=C(O)c1cc2cc(Cn3ccnc3)ccc2[nH]1
InChIKey: LVVUXAMXEVQIGP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 241.25, ALogP 2.11, HBA 3, HBD 2, PSA 70.91, QED 0.74
Compound (SMILES): O=C(O)c1cc2cccc(Cn3ccnc3)c2s1
InChIKey: OVIULUSTUZTWRP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 258.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1
InChIKey: GEEZPHMQJXJCBB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 258.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
InChIKey: XQVYIQZBDOGEHG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 270.29, ALogP 2.51, HBA 5, HBD 2, PSA 83.92, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)C13CCCCC1C(C2)NCC3
InChIKey: IYNWSQDZXMGGGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assay: In vitro binding assays for the phencyclidine site of NMDA-type glutamate receptors, and for sigma-1 receptors, both of which are known to be bound by DM, were conducted by Sekisui Medical Co., Ltd. of Ibaraki, Japan. In these assays, DM acts as an antagonist at NMDA receptors, which are excitatory in their effects, thereby allowing DM to reduce, calm, and modulate unwanted neuronal activity in neuronal networks that are activated by glutamate agonist activity at NMDA receptors. DM acts as an agonist at sigma-1 receptors, which are inhibitory receptors, thereby allowing DM to reduce unwanted neuronal activity by a second mechanism.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 243.35, ALogP 2.74, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
InChIKey: DSTYJOGFMWNGFG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 515.61, ALogP 3.82, HBA 5, HBD 3, PSA 103.89, QED 0.27
Compound (SMILES): Cc1c(Cn2ccnc2)ccc2c(C(=O)O)cccc12
InChIKey: OYUNUZSSMWXOLO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane TXA2 synthetase from human platelets
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 266.3, ALogP 3.09, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(C)s2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: AHRPMNUHBXZQDF-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.41, ALogP 2.33, HBA 8, HBD 1, PSA 101.49, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(-c2ccsc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: NKVHDZTUPQKDRT-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.38, ALogP 2.02, HBA 8, HBD 1, PSA 101.49, QED 0.64
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 100 nM (pChEMBL 7)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 300 nM (pChEMBL 6.519999980926514)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 5
Measurement: EC50 = 91000 nM (pChEMBL 4.039999961853027)
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 aorta homogenate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.6, ALogP 6.09, HBA 4, HBD 2, PSA 68.18, QED 0.41
Compound (SMILES): O=C(O)c1csc2ccc(Cn3ccnc3)cc12
InChIKey: REEXUFMNXIRHTC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 258.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Cc1c(C(=O)O)sc2cc(OCCn3ccnc3)ccc12
InChIKey: KHAWGNHBSBWIKS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.36, ALogP 3.18, HBA 5, HBD 1, PSA 64.35, QED 0.79
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
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 EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity was determined against prostanoid EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: 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 = 200 nM (pChEMBL 6.699999809265137)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 301.37, ALogP 3.56, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(O)cc2)CCCC1
InChIKey: SITWDOURDRGUCS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 394.56, ALogP 6.27, HBA 2, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2-c2cc(C)no2)C1=O
InChIKey: HJAKTQAHKIJTKU-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.39, ALogP 2.81, HBA 8, HBD 1, PSA 101.22, QED 0.71
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 C-C chemokine receptor type 3 activity of compound by using eotaxin induced human eosinophil chemotaxis assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.39, ALogP 1.91, HBA 6, HBD 3, PSA 127.92, QED 0.64
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2[N+](=O)[O-])CCCC1
InChIKey: IVRSWIBLDMJGFQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 423.56, ALogP 6.48, HBA 3, HBD 2, PSA 84.27, QED 0.39
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2cnccc2n1
InChIKey: TZSPLARREHCKFL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 221.26, ALogP 2.12, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)NC[C@H]1CC[C@H](C(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1
InChIKey: ZAADWGVLBYQVJZ-PWDJHLKDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 513.66, ALogP 5.14, HBA 3, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=CC1=O
InChIKey: CFZMCFDABIANIV-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.22, ALogP 0.92, HBA 7, HBD 1, PSA 101.49, QED 0.65