lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Positive allosteric modulation of GCase in human Fibroblast cells using GBA1-FQ2 as substrate preincubated for 24 hrs followed by substrate addition and measured after 3 hrs by Hoechst 33342 staining based imaging analysis
Measurement: EC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(CCOC)CC2)cc1
InChIKey: JWTMYTDEFNPXSL-PNHLSOANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.02, ALogP 4.16, HBA 4, HBD 0, PSA 48.38, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCCN(CCc3ccccc3)CC2)cc1
InChIKey: UOPQEEUABAIIAF-MEIHLTSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 517.12, ALogP 6.15, HBA 3, HBD 0, PSA 39.15, QED 0.27
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cc(Cl)cc(Cl)c1
InChIKey: CMSDXPRWNWLWKN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 482.21, ALogP 6.71, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC(C)(C)C1CCC(C(=O)Nc2ccc(OC(=O)NN3CCOCC3)cc2)CC1
InChIKey: XSLDWDIQZLTRHG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.52, ALogP 3.81, HBA 5, HBD 2, PSA 79.9, QED 0.8
Compound (SMILES): O=C(NN1CCOCC1)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: YVUZYFMXMDUCGW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.42, ALogP 2.54, HBA 5, HBD 2, PSA 79.9, QED 0.87
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)NCCC)C(C)C
InChIKey: MUXFYXBNBZTJMZ-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 717, ALogP 5.72, HBA 7, HBD 4, PSA 138.46, QED 0.11
Compound (SMILES): CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIKey: BWDFXGYRZWYNAI-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 716.02, ALogP 6.32, HBA 7, HBD 3, PSA 126.43, QED 0.11
Compound (SMILES): C=CCN1C[C@H](C)N(/C(=N\c2ccccc2)c2ccc(C(=O)OC)cc2)C[C@H]1C
InChIKey: BFYGPPOVKYGOCL-RKYDJMFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 391.52, ALogP 4.13, HBA 4, HBD 0, PSA 45.14, QED 0.33
Compound (SMILES): Fc1ccc(C2CCN(C3CCC(CCCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1
InChIKey: QDZKMVDHAKNAHI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 591.66, ALogP 9.95, HBA 1, HBD 0, PSA 3.24, QED 0.25
Compound (SMILES): CC(NC(=O)[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NCIJYXAVSLQJTO-MDYYLFQXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 620.65, ALogP 8.8, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCCC1
InChIKey: LFUDMWVKOQLCJI-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 768.01, ALogP 4.63, HBA 9, HBD 6, PSA 187.01, QED 0.12
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: JHHSARVJZDXJAW-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 760.98, ALogP 5.73, HBA 8, HBD 6, PSA 183.77, QED 0.1
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCc1ccccn1
InChIKey: AMCWDMFJILEPQK-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 775.99, ALogP 5.17, HBA 9, HBD 6, PSA 196.66, QED 0.1
Compound (SMILES): CC1c2ccccc2CCN1NC(=O)Oc1ccc(Cl)cc1
InChIKey: RMPSOGDGUSGIME-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 316.79, ALogP 3.96, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): C=CCN1C[C@H](C)N(/C(=N\c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: GTAXEQQQCOPTQC-SRPIYJHASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.61, ALogP 4.83, HBA 3, HBD 0, PSA 39.15, QED 0.36
Compound (SMILES): CCCC(=O)O[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)cc21
InChIKey: MTCZSWRRMSDSEI-SFHVURJKSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.54, ALogP 5.43, HBA 6, HBD 0, PSA 53.99, QED 0.44
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(O)CBr)C1CCC2=O
InChIKey: XCYXYAOVXGECBM-SMJWDEPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of binding to human Placental Cytochrome P450 19A1
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.34, ALogP 3.82, HBA 3, HBD 1, PSA 54.37, QED 0.72
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(O)nc21
InChIKey: SWEZGLPRLJEJOQ-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 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 279.3, ALogP 2.51, HBA 6, HBD 1, PSA 67.07, QED 0.74
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)c(Cl)cc2Cl)cc1
InChIKey: OKSJBOAOAKZVSY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.28, ALogP 5.15, HBA 4, HBD 4, PSA 118.2, QED 0.33
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: NKMYAABWJWHHLH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.39, ALogP 2.93, HBA 6, HBD 5, PSA 168.39, QED 0.3
Compound (SMILES): C[C@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MRGDOZGZFFCDRJ-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.62, ALogP 4.49, HBA 3, HBD 3, PSA 70.56, QED 0.37
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCC)C(C)C
InChIKey: VSETXMDIEKZKMR-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 717.99, ALogP 6.15, HBA 8, HBD 3, PSA 135.66, QED 0.12
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3)nc2c1
InChIKey: YJTYCIFUQGUZKO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 394.44, ALogP 3.34, HBA 4, HBD 6, PSA 157.1, QED 0.2
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1C2CCC(O2)[C@H]1CNNC(=O)Nc1ccccc1
InChIKey: RJNDVCNWVBWHLY-OBLVFBLMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against Thromboxane A2 receptor in guinea pig trachea in the presence of 11,9-epoxymethano-PGH2
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 387.48, ALogP 3.31, HBA 4, HBD 4, PSA 99.69, QED 0.28
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIKey: XXIAFJWOWGWCTE-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against human androgen receptor (hAR) in competitive binding assay
Measurement: Ki = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 341.13, ALogP 2.37, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: HVYKQLWDJZYOQY-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 370.42, ALogP 2.38, HBA 5, HBD 1, PSA 45.17, QED 0.88
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@@H](O)C=C2
InChIKey: CDKHSZIFDFCQIW-HNNXBMFYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 344.43, ALogP 4.16, HBA 5, HBD 1, PSA 47.92, QED 0.84
Compound (SMILES): C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MRGDOZGZFFCDRJ-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.62, ALogP 4.08, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CCN1c2ncccc2-c2nncn2-c2c(C)ccnc21
InChIKey: IJLAFIJUMFQLLR-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 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.32, ALogP 2.5, HBA 6, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): Cc1ccnc2nc(-c3ccc(Cl)cc3)cc(O)c12
InChIKey: CDDBFXDYCBYDPU-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Oc1cc(-c2cccc(F)c2)nc2cc3c(cc12)OCO3
InChIKey: DWLFPUBOAWVQJC-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 283.26, ALogP 3.48, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: VATCDKFGSBVBMX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): N=C(N)c1cccc(Oc2cc(Oc3ccccc3C(=N)N)ccc2N)c1
InChIKey: KYXWBAVECHVHOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.4, ALogP 3.42, HBA 5, HBD 5, PSA 144.22, QED 0.26
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CC=C(c2cccc3c2SCCC3)CC1
InChIKey: RDPRQQOVVMNYFR-FGZHOGPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 381.52, ALogP 4.61, HBA 3, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CCCc1cc(OC)c(OC)c(OC)c1-2
InChIKey: VBVBJXCHAOAGCK-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.38, ALogP 3.88, HBA 4, HBD 0, PSA 36.92, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: GWKWFUNKYXSZQP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 567.67, ALogP 5.11, HBA 4, HBD 2, PSA 94.11, QED 0.45
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: VGOIOMRNPIXNIH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver ACAT inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 538.69, ALogP 6.99, HBA 8, HBD 1, PSA 103.63, QED 0.18
Compound (SMILES): CCCOC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: KPSREJUIWGMDLW-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 712.93, ALogP 4.94, HBA 8, HBD 6, PSA 183.77, QED 0.13
Compound (SMILES): O[C@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: HVYKQLWDJZYOQY-QUCCMNQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 370.42, ALogP 2.38, HBA 5, HBD 1, PSA 45.17, QED 0.88
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: ZXIHYCYAQUQHSG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.39, ALogP 3.82, HBA 5, HBD 4, PSA 131.09, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(O)c3cc(C)cnc3n2)cc1
InChIKey: BJACOIZTTMUXJX-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 250.3, ALogP 3.62, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): N=C(N)c1cccc(Oc2cccc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: WNTHPCMKWFKFIU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCC(c2cccc3c2OCC3)CC1
InChIKey: SXTSCSDLHDMAOP-NHCUHLMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 353.44, ALogP 3.6, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O[C@@H]1c2cc3c(cc2C[C@H]1N1CCC(c2cccc4c2OCCO4)CC1)OCO3
InChIKey: YBMCLZFSNBQZAE-XMSQKQJNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 395.46, ALogP 3.02, HBA 6, HBD 1, PSA 60.39, QED 0.84
Compound (SMILES): Cc1c(F)c(Nc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: WFNZWAUCNYWALG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 396.4, ALogP 3.77, HBA 5, HBD 5, PSA 133.89, QED 0.32
Compound (SMILES): N=C(N)c1cccc(OC2N=C(Oc3cccc(C(=N)N)n3)CNC2=O)c1
InChIKey: PWTAVJTYNIFGIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.37, ALogP -0.04, HBA 7, HBD 5, PSA 172.55, QED 0.37
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](COC(=O)c1cccc(C#N)c1)C2
InChIKey: UGMSUAXWRPRUDN-LJQANCHMSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.58, ALogP 4.83, HBA 8, HBD 0, PSA 94.85, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCCCCCCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: JRFGXXLXDHLUEU-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 430.56, ALogP 4.13, HBA 4, HBD 6, PSA 157.1, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: BQWHGKILBWBBEZ-NSOVKSMOSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CCN(OCc1ccccc1)C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: CETJMBILVXIFTO-VMPREFPWSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 573.69, ALogP 4.6, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: UGVHKBFCVAPMRF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver ACAT inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 440.5, ALogP 4.26, HBA 8, HBD 1, PSA 103.63, QED 0.47
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)C2CCCCC2)n1
InChIKey: NFXCUXBTYNKDAL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver ACAT inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544.74, ALogP 6.99, HBA 8, HBD 1, PSA 103.63, QED 0.21
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN(C)C
InChIKey: JQPAAZWPAWJQPM-LJADHVKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 741.97, ALogP 4.09, HBA 9, HBD 6, PSA 187.01, QED 0.12
Compound (SMILES): CC(/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MRGDOZGZFFCDRJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.62, ALogP 4.49, HBA 3, HBD 3, PSA 70.56, QED 0.37
Compound (SMILES): Cc1cc(C)c(-n2cc(C)c3c(N)nc(C)nc32)c(C)c1
InChIKey: LCRGBFFOYBGUDJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of binding of 70 pM [125I]-Try0-o-Corticotropin-releasing Factor (CFR) to Corticotropin releasing hormone receptor 1 in Rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.38, ALogP 3.54, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): CCN(CC)c1nc2sc(C)c(C)c2c(=O)o1
InChIKey: HMMASMRUGGJUPA-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 252.34, ALogP 2.71, HBA 5, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): COc1ccc2c(c1)[C@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: NGAGLDAKVNKYJX-CTNGQTDRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 382.46, ALogP 2.25, HBA 6, HBD 1, PSA 54.4, QED 0.88
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F
InChIKey: ICDINSHVIKUFIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.43, ALogP 3.8, HBA 5, HBD 4, PSA 125.1, QED 0.36
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](COC(=O)c1cccc(F)c1)C2
InChIKey: WXBUOQLKAHEQNX-QGZVFWFLSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 496.56, ALogP 5.1, HBA 7, HBD 0, PSA 71.06, QED 0.33
Compound (SMILES): N=C(N)c1cccc(Oc2c[n+]([O-])cc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: FQVXKUYRRBORTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.35, ALogP 1.26, HBA 7, HBD 4, PSA 170.92, QED 0.22
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCCN(C)C
InChIKey: XDRYTUHSOPGYMQ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 756, ALogP 4.48, HBA 9, HBD 6, PSA 187.01, QED 0.11
Compound (SMILES): Cc1c(-c2c[nH]c3c(-c4ccccc4)cccc23)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: MEMWCMLRQQNPPV-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 396.42, ALogP 6.2, HBA 2, HBD 2, PSA 65.98, QED 0.38
Compound (SMILES): COc1cc(-c2ccccc2)c2c(c1)N(c1nc3ccc(F)cc3c(C(=O)[O-])c1C)CC2.[Na+]
InChIKey: ADKJDEQSRJUCRB-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.46, ALogP 5.75, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: PZOHOALJQOFNTB-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH by DCIP-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): Cc1c(-c2cccc3c(-c4ccccc4)cccc23)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: WULXSKRCJMWYAD-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.44, ALogP 6.87, HBA 2, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): Oc1cccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c1
InChIKey: RBWSFAFFIMVTFK-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 281.27, ALogP 3.04, HBA 5, HBD 2, PSA 71.81, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1[N+](=O)[O-]
InChIKey: HSLDNWXWECCTSZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.46, ALogP 4.25, HBA 6, HBD 1, PSA 110.37, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(Br)ccc1Cl
InChIKey: WNNAYDIGWUJPCV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 521.8, ALogP 5.76, HBA 4, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: QZUXRMOPAGPTIY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 227.27, ALogP 1.31, HBA 5, HBD 2, PSA 62.2, QED 0.77
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(Cc2ccccc2)C(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: RLQWZRDSJAQZEV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 552.72, ALogP 6.86, HBA 8, HBD 1, PSA 103.63, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N(C)OCc1ccccc1
InChIKey: MYPZFZLWRLRRMY-NSOVKSMOSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 559.66, ALogP 4.21, HBA 6, HBD 2, PSA 114.04, QED 0.23
Compound (SMILES): CCCCc1nc(-n2cccc2)c(C(=O)OCC)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: KGSPYUASMFXZIA-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 607.71, ALogP 6.16, HBA 8, HBD 2, PSA 120.38, QED 0.15
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCC(O)(c2cccc3c2OCCO3)CC1
InChIKey: CNUDKIHAKDLGRP-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 385.44, ALogP 2.54, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): O[C@H]1c2ccc(F)cc2C[C@H]1N1CCC(O)(c2cccc3c2OCCO3)CC1
InChIKey: CNUDKIHAKDLGRP-QUCCMNQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 385.44, ALogP 2.54, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): O[C@@H]1c2ccccc2C[C@H]1N1CC=C(c2cccc3c2OCCO3)CC1
InChIKey: ZHQHGPBVTIVBBO-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 349.43, ALogP 3.21, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(C)=O)CC2
InChIKey: CMEGANPVAXDBPL-MRXNPFEDSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 415.51, ALogP 3.58, HBA 6, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): Cc1c(N(C)c2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: IZSQMUKGJCOJAW-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.43, ALogP 5.82, HBA 3, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CCNCC1
InChIKey: PNEOTEPFOGNDKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.39, ALogP 4.66, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CCN1c2ncccc2-c2nnc(CN(C)C)n2-c2cccnc21
InChIKey: YHUOIAHLKZMAAV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.39, ALogP 2.26, HBA 7, HBD 0, PSA 62.97, QED 0.74
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)C(C#N)Cc2ccccc2)cc1
InChIKey: IIGGSFUAVMZHAA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.97, ALogP 4.74, HBA 5, HBD 2, PSA 90.94, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(-c2ccccn2)ccc1Cl
InChIKey: SFCXLGBRMCWKLH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 519.99, ALogP 6.06, HBA 5, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: QANOXPSLSFWQAK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 566.75, ALogP 7.77, HBA 8, HBD 1, PSA 103.63, QED 0.15
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1
InChIKey: BDTOUKJDASDLPQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 532.78, ALogP 9.21, HBA 5, HBD 1, PSA 75.94, QED 0.19
Compound (SMILES): N=C(N)c1cccc(Oc2cc(Oc3ccccc3C(=N)N)ccc2[N+](=O)[O-])c1
InChIKey: RISPNJCORRYQND-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.39, ALogP 3.75, HBA 6, HBD 4, PSA 161.34, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccccc3C(=N)N)n2)cc1
InChIKey: OWCKBLKNIPDMGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1
InChIKey: ZCRCATCUHFHFSU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.44, ALogP 3.41, HBA 7, HBD 4, PSA 157.39, QED 0.25
Compound (SMILES): O[C@@H]1c2cc(F)c(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GQMJLAOYTCLHED-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 388.41, ALogP 2.52, HBA 5, HBD 1, PSA 45.17, QED 0.86
Compound (SMILES): O[C@@H]1c2ccccc2C[C@H]1N1CCC(c2cccc3c2OCCO3)CC1
InChIKey: HIBLMFFZKNBKME-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 351.45, ALogP 3.3, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): C/C=C/CN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C
InChIKey: OEBUYRRGNDYATD-CSKARUKUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of binding of 70 pM [125I]-Try0-o-Corticotropin-releasing Factor (CFR) to Corticotropin releasing hormone receptor 1 in Rat brain membrane
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 362.52, ALogP 5.37, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): CCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1
InChIKey: WRXDVVALWQGPMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 342.4, ALogP 3.83, HBA 5, HBD 1, PSA 73.44, QED 0.66
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)/C(=N\O)c2ccccc2)cc1
InChIKey: MOTUOXQWBKFECL-MEFGMAGPSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 440.93, ALogP 4.24, HBA 6, HBD 3, PSA 99.74, QED 0.26
Compound (SMILES): Cc1cnc2nc(-c3sccc3C)cc(O)c2c1
InChIKey: IZJFLAZOHJGLFN-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 256.33, ALogP 3.68, HBA 4, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CCc1nnc2n1-c1cccnc1N(CC)c1ncccc1-2
InChIKey: BFEYUIJMYIIFFO-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 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 292.35, ALogP 2.76, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): CNC(=O)c1cc(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1
InChIKey: LXBBMGAPPDOCAP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.43, ALogP 2.59, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): CC(=O)N(c1cccc(-c2ccccc2)c1)c1nc2ccc(F)cc2c(C(=O)[O-])c1C.[Na+]
InChIKey: WFFPZPLIUJQYLL-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki > 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 414.44, ALogP 5.73, HBA 3, HBD 1, PSA 70.5, QED 0.46
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)nc2ncc(Cl)cc12
InChIKey: UHXBIVBUQZJQAF-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.68, ALogP 3.79, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Cc1c(N2CCc3c(-c4ccccc4)cc(F)cc32)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: BZRLNZAMOAUHNG-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.43, ALogP 5.88, HBA 3, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): CCCCNc1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C
InChIKey: LMJQHDOSKSGDCE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of binding of 70 pM [125I]-Try0-o-Corticotropin-releasing Factor (CFR) to Corticotropin releasing hormone receptor 1 in Rat brain membrane
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.48, ALogP 5.17, HBA 4, HBD 1, PSA 42.74, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(C)cnc3n2)cc1
InChIKey: WAQCUFMSLSYOIU-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(O)c3c(C)cc(C)nc3n2)cc1
InChIKey: JMIJQUSJCPEKAN-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 264.33, ALogP 3.93, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1c(-n2cnc3c(-c4ccccc4)cccc32)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: UEOHTWITTMSQQR-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 397.41, ALogP 5.39, HBA 4, HBD 1, PSA 68.01, QED 0.44
Compound (SMILES): Cc1c(-n2ccc3c(-c4ccccc4)cccc32)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: WJFBNZNOLCOIGU-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 396.42, ALogP 5.99, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): COc1cc(OC)c(NC(=O)N(c2ccccc2)c2nnn(CCCCCCCCOC3CCCCO3)n2)c(OC)c1
InChIKey: ZZGBMFXQMUZDSD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 582.7, ALogP 5.95, HBA 10, HBD 1, PSA 122.09, QED 0.2
Compound (SMILES): Cc1cccc(-c2cc(O)c3cc(C)cnc3n2)c1
InChIKey: KDLJOBRGZSEPQS-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 250.3, ALogP 3.62, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(O)cc(-c3cccc(F)c3)nc2n1
InChIKey: JNJKKBAULISGAT-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 268.29, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: QTANTQQOYSUMLC-UHFFFAOYSA-O
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33