lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C(=O)O)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: XXMMPKQWFWFTFD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 628.5, ALogP 4.63, HBA 9, HBD 2, PSA 153.49, QED 0.22
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)nc1
InChIKey: LSWVZSPAWLWFAD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 595.7, ALogP 4.91, HBA 10, HBD 2, PSA 153.49, QED 0.18
Compound (SMILES): CCCCC1=NC(=O)C2(CCCC2)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PHWMNRPJGUQVGL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.51, ALogP 5.3, HBA 3, HBD 1, PSA 69.97, QED 0.68
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=S)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WPWLXIFNTAWWKW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.58, ALogP 6.1, HBA 3, HBD 1, PSA 52.9, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)n[nH]1
InChIKey: RBFPHINFSBMIFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 201.23, ALogP 1.97, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CCCC(=O)Nc1cc(C)[nH]n1
InChIKey: IQYBHMKYFRRQDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 1.46, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COCCN(c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12)C(C)C
InChIKey: ONQJXVGEKOAYRQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.35, ALogP 5.11, HBA 5, HBD 0, PSA 43.18, QED 0.57
Compound (SMILES): CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)CC1CC1.O=C(O)/C=C/C(=O)O
InChIKey: WUGCVJIFALPJLM-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 444.41, ALogP 5.96, HBA 3, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: XCYAYLWZCRGKDS-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(OCc3ccccc3C(=O)O)ccc21
InChIKey: FTTZKWFSFPMEDF-MFKUBSTISA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: Compound was evaluated for displacement of radiolabeled [I-125]GRP from rat brain receptor; 1.5-3 uM
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.66, ALogP 7.17, HBA 4, HBD 2, PSA 87.07, QED 0.33
Compound (SMILES): O=C1NC(=O)C2(N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ncc(Br)cc12
InChIKey: MEGQKDLYZJPTTR-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: Compound was evaluated for displacement of radiolabeled [I-125]GRP from rat brain receptor; 1.5-3 uM
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.08, ALogP 2.73, HBA 4, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(C2CC2)[nH]n1
InChIKey: YTWKGCQJRIWEOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.55, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccccc1Cl
InChIKey: XIMWEYFXANOPPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(OC)cc3Cl)n(C)nc12
InChIKey: IKESAXGEZQURKX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.98, ALogP 6.01, HBA 5, HBD 0, PSA 43.18, QED 0.43
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCN
InChIKey: WLJJUNBAYXKOTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.77, ALogP 5.38, HBA 5, HBD 4, PSA 71.34, QED 0.15
Compound (SMILES): CC(=O)NC1C(Oc2ccc3ccccc3c2)OC(CO)C(O)C1O
InChIKey: QKMSGRRTZKSWCS-UHFFFAOYSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P08037
Assay: Compound was tested for the inhibition recombinant bovine beta -1,4 -galactosyl transferase (beta-1,4-GalT)
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 347.37, ALogP 0.16, HBA 6, HBD 4, PSA 108.25, QED 0.63
Compound (SMILES): CC(=O)NC1C(Oc2ccc3cc(Br)ccc3c2)OC(CO)C(O)C1O
InChIKey: XCLZKJDWMYDYOK-UHFFFAOYSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P08037
Assay: Compound was tested for the inhibition recombinant bovine beta -1,4 -galactosyl transferase (beta-1,4-GalT)
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.26, ALogP 0.92, HBA 6, HBD 4, PSA 108.25, QED 0.58
Compound (SMILES): Cc1cc(N(CC(C)C)CC2CC2)c2c(n1)c(-c1ccc(Cl)cc1Cl)nn2C
InChIKey: RKANBTSWDZXKSN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 417.38, ALogP 6.12, HBA 4, HBD 0, PSA 33.95, QED 0.48
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: FHTOTHHKXBXMIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 423.34, ALogP 4.35, HBA 6, HBD 0, PSA 52.41, QED 0.54
Compound (SMILES): CCCCCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: CILZIIZRDVNCPT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.43, ALogP 6.28, HBA 5, HBD 0, PSA 43.18, QED 0.34
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: XCDYCRJUBJSYLD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit specific binding of [125I]- -ET-1 to rat A 10 cells which express endothelin A receptor
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 598.52, ALogP 5.56, HBA 8, HBD 1, PSA 116.19, QED 0.25
Compound (SMILES): CCCCN(CC)c1cc(C)[nH]c2c(-c3ccc(Cl)cc3Cl)nnc1-2
InChIKey: CBSRTSRSJHZALF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.32, ALogP 5.82, HBA 3, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCCCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: WGTOQDCUQGARDR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.4, ALogP 5.89, HBA 5, HBD 0, PSA 43.18, QED 0.39
Compound (SMILES): COCCN(CC(C)C)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: LCSCMRJGHFLGHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 421.37, ALogP 5.36, HBA 5, HBD 0, PSA 43.18, QED 0.52
Compound (SMILES): CCCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: JFTUJYKLRDLXHM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 421.37, ALogP 5.5, HBA 5, HBD 0, PSA 43.18, QED 0.48
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccccc1Br
InChIKey: DWCBCNDYPFILIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.16, ALogP 3.3, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIKey: PWESWMLIWGKYQQ-YFBXQHAESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 633.49, ALogP 4.25, HBA 8, HBD 4, PSA 176.93, QED 0.2
Compound (SMILES): CC(C)[C@H](NC/C=C/c1ccccc1)C(=O)N1CC(O)C[C@H]1C(=O)NC(CC(=O)O)C(=O)COc1ccccc1
InChIKey: NWFUQEDRRNIHLA-ODXKYMSXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 551.64, ALogP 1.88, HBA 7, HBD 4, PSA 145.27, QED 0.28
Compound (SMILES): COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIKey: QOCRPUXEJWQKCJ-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 557.71, ALogP 6.55, HBA 6, HBD 0, PSA 66.76, QED 0.1
Compound (SMILES): CCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: QQFSFXONJOTGRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.45, ALogP 3.78, HBA 5, HBD 3, PSA 112.65, QED 0.55
Compound (SMILES): CCCCN(CCCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: VEYVCKVDJGSYIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.4, ALogP 5.89, HBA 5, HBD 0, PSA 43.18, QED 0.39
Compound (SMILES): CCCCC1=NC2(Cc3ccccc3C2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YIXCSIBUXLSBBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.55, ALogP 5.52, HBA 3, HBD 1, PSA 69.97, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc[nH]1
InChIKey: DRZRLVWCPZAVAV-ZVZYQTTQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 487.51, ALogP 1.01, HBA 7, HBD 5, PSA 179.58, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncco1
InChIKey: OQYLQEVAADPEGP-ZVZYQTTQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.5, ALogP 1.27, HBA 8, HBD 4, PSA 176.93, QED 0.32
Compound (SMILES): COc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1Cl
InChIKey: CMKOKNGHDDWVKW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 359.22, ALogP 4.43, HBA 5, HBD 1, PSA 70.83, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIKey: WNLPVNSWPNRWQU-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding of [3H]QNB to HM1 receptor was evaluated by saturation binding assay
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 462.63, ALogP 4.02, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(O)c1.O=C(O)/C=C/C(=O)O
InChIKey: YOVVSCCCMPZPLB-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.39, ALogP 5.44, HBA 4, HBD 1, PSA 49.77, QED 0.27
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: NMVSNTFENGJBJY-XFAFFCHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme(pTACE).
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 673.71, ALogP 2.06, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)CCCC2CCCCC2)cc1NC(=O)c1ccc(O)cc1
InChIKey: CUMKVKCBMDRPRI-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P01130
Assay: Concentration at which one-half of the maximum Low density lipoprotein receptor is upregulated in HepG2 cells
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.52, ALogP 5.64, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: ZFHZGWQWYGSYFW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.35, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(C(F)(F)F)c1
InChIKey: WPMMQMUUPOYKSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.26, ALogP 3.56, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1
InChIKey: CCIPROAWVACJRF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 601.69, ALogP 5.78, HBA 10, HBD 1, PSA 134.65, QED 0.19
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccc3ccccc3n2)c1.O
InChIKey: ZJNGNRDWPZXNMZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 600.7, ALogP 6.38, HBA 9, HBD 1, PSA 121.76, QED 0.17
Compound (SMILES): N#Cc1ccc2c(Cl)nnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: CNCSHZYTZWUCAO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.75, ALogP 3.5, HBA 6, HBD 1, PSA 80.06, QED 0.79
Compound (SMILES): CCCN(CCCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: WSBKQPWJUUGCNS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 421.37, ALogP 5.5, HBA 5, HBD 0, PSA 43.18, QED 0.45
Compound (SMILES): CCCCC1=NC2(C(=O)N1Cc1ccc(-c3ccccc3C(=O)O)cc1)C1CC3CC(C1)CC2C3
InChIKey: YJXRQZXHENDQFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.61, ALogP 6.18, HBA 3, HBD 1, PSA 69.97, QED 0.53
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncccn2)cc1
InChIKey: CSOLXVHPESVFGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 519.63, ALogP 4.8, HBA 8, HBD 1, PSA 116.19, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
InChIKey: LACTUOLELFMBLS-LHEWISCISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding of [3H]QNB to HM1 receptor was evaluated by saturation binding assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 701.05, ALogP 10.06, HBA 6, HBD 2, PSA 110.8, QED 0.05
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc(Br)cc1
InChIKey: UPHNFFTWGGYNIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.2, ALogP 4.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(CO)cc2)nc1
InChIKey: IEILUJOEUXJRSC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 581.72, ALogP 4.7, HBA 10, HBD 2, PSA 136.42, QED 0.19
Compound (SMILES): CCCc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: LCTGDIGFDXPBRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 308.18, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(Oc2cccc(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIKey: LIFWISYGLPHFFF-NIJIEXERSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.52, ALogP 5.5, HBA 6, HBD 2, PSA 128, QED 0.37
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cccc(C(=O)O)c2)cc1
InChIKey: NBYPQLFOMYFVRH-BTZRARBUSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 452.6, ALogP 5.09, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): CCCCn1cnc2[nH]c(=O)[nH]c(=O)c21
InChIKey: GKPZQTMJNRWTNK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCCn1cnc2[nH]c(=O)[nH]c(=O)c21
InChIKey: YZYPLLAMOKYMRE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 194.19, ALogP -0.18, HBA 4, HBD 2, PSA 83.54, QED 0.7
Compound (SMILES): N#Cc1ccc(Cn2cc(Cn3ccnc3)c3ccccc32)cc1
InChIKey: LKHFSKLZJGUKJE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.38, ALogP 3.81, HBA 4, HBD 0, PSA 46.54, QED 0.58
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)C)cc2)nc1
InChIKey: TWWWIUXRXGITJN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 593.77, ALogP 6.34, HBA 9, HBD 1, PSA 116.19, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)C1CN(Cc2cc3cccnc3s2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
InChIKey: AIUFCENHONWFHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 669.89, ALogP 4.08, HBA 8, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): CCCc1nc(C(=O)O)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: USBUCCQVSHPQTC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.43, ALogP 3.43, HBA 6, HBD 2, PSA 109.58, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Reversible inhibition of human erythrocyte derived 20S proteasome subunit beta1 after 30 mins by fluorogenic assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.25
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2n1
InChIKey: ROPVYNUGSZRGBD-APAWJXJHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 694.9, ALogP 5.53, HBA 8, HBD 3, PSA 129.45, QED 0.11
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C3CC3)[nH]n2)c1
InChIKey: JQPRYVRLQIAUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 257.29, ALogP 2.55, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): CCCCN(CCSC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: OCURVGWXYUOOHL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.44, ALogP 6.22, HBA 5, HBD 0, PSA 33.95, QED 0.42
Compound (SMILES): COC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ROSXUCQGEAYHMH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): CCOc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1Cl
InChIKey: OBTRBSIBSHNXGT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 373.24, ALogP 4.82, HBA 5, HBD 1, PSA 70.83, QED 0.69
Compound (SMILES): CCCCC1Oc2cc(F)ccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KTYXHEXVPYONGV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 5285 nM (pChEMBL 5.28000020980835)
Descriptors: MW 351.47, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
InChIKey: MWKOOGAFELWOCD-FKBYEOEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 491.44
Compound (SMILES): O=C(Nc1cc(Cc2ccccc2)[nH]n1)c1ccc(Br)cc1
InChIKey: CLDIWHFPPVPSDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.22, ALogP 4.02, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: YPAGFANUHALUIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.21, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C=O)CC(=O)O)C(C)C
InChIKey: LPIARALSGDVZEP-CHZONSDFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 492.53, ALogP -0.76, HBA 7, HBD 6, PSA 191, QED 0.19
Compound (SMILES): CCCC(CO)Nc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: YDGGOGPZPVJWNE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.32, ALogP 4.82, HBA 5, HBD 2, PSA 62.97, QED 0.63
Compound (SMILES): Cn1cc(C(c2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21
InChIKey: UAPZRTARLLMWAH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.25, ALogP 4.91, HBA 3, HBD 0, PSA 22.75, QED 0.49
Compound (SMILES): CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21
InChIKey: LUWGVOJFHFMVCW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 398.28, ALogP 5.4, HBA 3, HBD 0, PSA 22.75, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(Oc2ccc(C(=O)O)cc2)ccc1[N+](=O)[O-]
InChIKey: GXGODOFIHUMDRB-NIJIEXERSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.52, ALogP 5.5, HBA 6, HBD 2, PSA 128, QED 0.37
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2ccccc2S(=O)(=O)O)cc1
InChIKey: QNXBSCCMDWFLEQ-VEXUSMLFSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 488.65, ALogP 4.64, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CCCc1nc(C(=O)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GSUQFFAIQCAYST-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.44, ALogP 3.13, HBA 7, HBD 3, PSA 146.88, QED 0.38
Compound (SMILES): CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RYYGFMDEVYVZGY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.57, ALogP 4.14, HBA 8, HBD 2, PSA 118.81, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(NCc3ccc4c(c3)OCO4)nnc(Cl)c2c1
InChIKey: RUWRDTSQEVSUNK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.74, ALogP 3.53, HBA 7, HBD 1, PSA 99.41, QED 0.56
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccncc1
InChIKey: DHUULRFMFRMVOC-JZPFNFMMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 644.84, ALogP 4.38, HBA 8, HBD 3, PSA 129.45, QED 0.15
Compound (SMILES): CCCCN(CCc1ccncc1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: DEEDDHDSWTZXEY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 468.43, ALogP 6.49, HBA 5, HBD 0, PSA 46.84, QED 0.3
Compound (SMILES): CCCCN(Cc1ccncc1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: JLFCHKGQDFLSPP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.41, ALogP 6.45, HBA 5, HBD 0, PSA 46.84, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1C(N)=O
InChIKey: BFJVXKVRUWYCMH-NTSMOYRASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 620.66, ALogP 2.3, HBA 8, HBD 5, PSA 203.22, QED 0.17
Compound (SMILES): CCCCN(CC1CCCN1C)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: DAVLJXKSTZMNGU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.45, ALogP 5.95, HBA 5, HBD 0, PSA 37.19, QED 0.44
Compound (SMILES): CCCCN(CC1CCCO1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: MAQVSDVHYXUDFI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 447.41, ALogP 6.04, HBA 5, HBD 0, PSA 43.18, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2c(Cl)nnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: DJHQLUUIYVIMBK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.74, ALogP 3.53, HBA 7, HBD 1, PSA 99.41, QED 0.56
Compound (SMILES): COc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1
InChIKey: UMNZRHWNVDPWAD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.77, ALogP 3.78, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): CCCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NBYXOMZEWLMKJB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3)nn(C)c12
InChIKey: VMRDYELZIIBPTG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 384.96, ALogP 6, HBA 4, HBD 0, PSA 33.95, QED 0.48
Compound (SMILES): CCCc1nc(C(=O)O)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KUJIBHNSSQMNDX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.4, ALogP 3.95, HBA 4, HBD 2, PSA 92.42, QED 0.66
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)nn(C)c12
InChIKey: WQZQFZUDDHOKTK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 392.59, ALogP 6.28, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cn(C)c2ccccc12)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIKey: YVDYEVYYQUUDIS-KEIFZSFTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 658.82, ALogP 2.34, HBA 8, HBD 4, PSA 180.74, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CC(O)C[C@H]1C(=O)NC(C=O)CC(=O)O)C(C)C
InChIKey: DUPKHGKJDGPIFZ-LPIVKLQBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.57, ALogP -1.3, HBA 8, HBD 6, PSA 202.44, QED 0.18
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: GIBHPOQXJJAOHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 575.63, ALogP 4.74, HBA 7, HBD 2, PSA 127.84, QED 0.33
Compound (SMILES): CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WMMXCXPKHJHIJQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 450.54, ALogP 4.65, HBA 6, HBD 2, PSA 101.65, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1/C=C(\C#N)c1cccnc1
InChIKey: FWRQTZPEKIUTMG-HYARGMPZSA-N
Target: Low-density lipoprotein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P01130
Assay: Concentration at which one-half of the maximum Low density lipoprotein receptor is upregulated in HepG2 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 5.75, HBA 3, HBD 1, PSA 65.78, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCCCC2)cc1NC(=O)c1ccc(O)cc1
InChIKey: VKKSPOMAAWSDMV-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P01130
Assay: Concentration at which one-half of the maximum Low density lipoprotein receptor is upregulated in HepG2 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.49, ALogP 4.65, HBA 3, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): COc1ccc(CNc2nnc(Cl)c3ccc(Cl)cc23)cc1Cl
InChIKey: KDKNQRPWCFDOAU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.65, ALogP 5.21, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1ccc(CNc2nnc(Cl)c3cc(Cl)ccc23)cc1Cl
InChIKey: YIXMAXQFMAUZNE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 368.65, ALogP 5.21, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1ccc(CNc2nnc(Cl)c3cc(C#N)ccc23)cc1Cl
InChIKey: BHRVPQWACYRVBK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.22, ALogP 4.43, HBA 5, HBD 1, PSA 70.83, QED 0.75
Compound (SMILES): CCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ACXANRVNFDEJLV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.48, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3
InChIKey: NVTFLQJKFXTAOZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.5, ALogP 6.83, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: AACVSEPXXNRBIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.84, ALogP 5.65, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): COc1ccc(CNc2nnc(Cl)c3ccc(C(F)(F)F)cc23)cc1Cl
InChIKey: SYCABIFUKNTSKX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 402.2, ALogP 5.58, HBA 4, HBD 1, PSA 47.04, QED 0.62
Compound (SMILES): COc1ccc(C(C)Nc2nnc(Cl)c3ccc(C#N)cc23)cc1Cl
InChIKey: KIZJSONFKGMDQJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 373.24, ALogP 4.99, HBA 5, HBD 1, PSA 70.83, QED 0.7
Compound (SMILES): COC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OJNSFFIREDVKLU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.38, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3cccs3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: URTNSLRZPSFZHX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 548.44, ALogP 4.32, HBA 9, HBD 1, PSA 116.19, QED 0.31
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)ccc12
InChIKey: OTYPQCHBGIXCJR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 413.39, ALogP 7.45, HBA 2, HBD 0, PSA 16.13, QED 0.42
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)ccc12
InChIKey: GEVSQUIJCIWUSL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 401.38, ALogP 7.45, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): CCCCC1Oc2ccc(C)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: YKQNBGVCIMLMLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.5, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3c(C)cc(C)cc3Cl)nn(C)c12
InChIKey: OZPKJXCXCAXWOU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 413.01, ALogP 6.62, HBA 4, HBD 0, PSA 33.95, QED 0.42
Compound (SMILES): O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cccc2ccccc12
InChIKey: YJYZLDCHNPNDFU-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.48, ALogP 2.78, HBA 5, HBD 2, PSA 109.77, QED 0.48
Compound (SMILES): CCN(CC)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: FFLIKULUAZFXNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 674.81, ALogP 5.84, HBA 8, HBD 2, PSA 131.08, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc2c(c1)OCO2)C(N)=O
InChIKey: XVCCDQIRXNWJTO-ZMVGRULKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 649.54, ALogP 1.76, HBA 8, HBD 5, PSA 178.31, QED 0.19
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(C)cc3Cl)nn(C)c12
InChIKey: HFQZKJFJAWMKRL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 398.98, ALogP 6.31, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): Cc1cc(O)c2cccc(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: VYPXHRUYISNLQD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.18, ALogP 5.22, HBA 2, HBD 1, PSA 33.12, QED 0.67