lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: HYPQMBQCQQDGGJ-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.24, ALogP 1.68, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Clc1ccc(Cc2cnc(-c3cccc4ccccc34)n2C2CCC3(CC2)OCCO3)cc1
InChIKey: CBMWBVOLPFQNKP-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor assessed as inhibition of C5a-induced elastase release in human neutrophils during degranulation preincubated 5 mins prior to C5a challenge using p-nitroanilide as substrate
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.99, ALogP 6.81, HBA 4, HBD 0, PSA 36.28, QED 0.34
Compound (SMILES): CCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: DQQAGWYNBSJKIU-RISCZKNCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.5, ALogP 2.62, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): CCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: ZSKJDRPLOVJZSR-DOMZBBRYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.53, ALogP 3.01, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CC(C)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: VANJHJLXOWKZKA-DOMZBBRYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.53, ALogP 3.18, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIKey: RXMKLFVSZVLRCV-DOMZBBRYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.55, ALogP 3.35, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ROZIBURWCFZVCR-KDOFPFPSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.54, ALogP 3.72, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: SVLSVKUAIUBCEK-KDOFPFPSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.59, ALogP 4.1, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1
InChIKey: VIHXUAKPZPXVSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.51, ALogP 7.16, HBA 7, HBD 3, PSA 100.64, QED 0.21
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4n3C)c3ccccc23)n1
InChIKey: FGQULRNTICLCRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.54, ALogP 6.16, HBA 8, HBD 2, PSA 89.78, QED 0.3
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4o3)c3ccccc23)n1
InChIKey: JDNWHCLQTRJTAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.5, ALogP 6.41, HBA 8, HBD 2, PSA 97.99, QED 0.29
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)c3ccccc23)n1
InChIKey: VQRJYECHVOWPDV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.57, ALogP 6.88, HBA 8, HBD 2, PSA 84.85, QED 0.27
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5)c4)CC3)cccc2n1
InChIKey: UQEVOSZWLMVVJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.61, ALogP 5.48, HBA 4, HBD 0, PSA 28.6, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(C)CC5)c4)CC3)cccc2n1
InChIKey: PFEBJWBMYVVIJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.66, ALogP 5.69, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCNCC5)c4)CC3)cccc2n1
InChIKey: YDWJETYFWHGWOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.64, ALogP 5.34, HBA 4, HBD 1, PSA 37.39, QED 0.53
Compound (SMILES): CC(=O)N1CCC(c2cccc(CC3CCN(CCOc4cccc5nc(C)ccc45)CC3)c2)CC1
InChIKey: VNCBQAWGECHWAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.67, ALogP 5.6, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccc(F)cc1
InChIKey: NXWUOLLCYCGCEK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 330.38, ALogP 2.5, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): CCOC(=O)Cn1sc(=O)n(CC(=O)N2CCCCC2)c1=O
InChIKey: BIRUZCSCWWYKGT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.38, ALogP -0.35, HBA 8, HBD 0, PSA 90.61, QED 0.69
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)=NS2(=O)=O
InChIKey: GJFBTZJQJXSNKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.84, ALogP 3.72, HBA 4, HBD 0, PSA 63.57, QED 0.77
Compound (SMILES): O=C(COc1ccc(OC(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: GWRNQKNQAZICDP-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 319.24, ALogP 1.4, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): CSc1ccc(CC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: LSGYGFFGDMKTEB-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 265.33, ALogP 1.38, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): c1ccc2c(-c3ncc(CC4CCCCC4)n3C3CCC4(CC3)OCCO4)csc2c1
InChIKey: QXEAZKZAJJJXTD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor assessed as inhibition of C5a-induced elastase release in human neutrophils during degranulation preincubated 5 mins prior to C5a challenge using p-nitroanilide as substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 436.62, ALogP 6.75, HBA 5, HBD 0, PSA 36.28, QED 0.45
Compound (SMILES): COc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: IDGYKBNUWJVOHV-MFKMUULPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.47, ALogP 2.06, HBA 5, HBD 3, PSA 75.63, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIKey: KBMIDQAQIWEGNJ-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.44, ALogP 2.95, HBA 5, HBD 3, PSA 75.63, QED 0.56
Compound (SMILES): CCOc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: MWVRRZHTZSJKSX-RISCZKNCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.5, ALogP 2.45, HBA 5, HBD 3, PSA 75.63, QED 0.56
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: QHGKIXNQIGMTDW-KDOFPFPSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.54, ALogP 3.85, HBA 5, HBD 3, PSA 75.63, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: WUFFJVWURZBZGV-CJNGLKHVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 384.57, ALogP 2.9, HBA 5, HBD 3, PSA 69.64, QED 0.51
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C#N)cc1)C(=O)O
InChIKey: JYIHSQOKHPXEQO-MFKMUULPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.45, ALogP 1.93, HBA 5, HBD 3, PSA 90.19, QED 0.63
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: JXKDTYDBDDKIPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.54, ALogP 6.45, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1ccc(N(Cc2cc3cccc4c3n(c2=O)CCC4)S(=O)(=O)c2ccccc2)cc1
InChIKey: JEAVHKAWHCUPHJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human recombinant vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.56, ALogP 4.35, HBA 5, HBD 0, PSA 68.61, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BUKWNCANUKACAQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 625.15, ALogP 3.01, HBA 7, HBD 3, PSA 140.28, QED 0.2
Compound (SMILES): COc1ccc(C(=O)C2=NS(=O)(=O)c3cc(C)c(Cl)cc3S2)cc1
InChIKey: QXRMJKXJDJZAIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 381.86, ALogP 3.73, HBA 5, HBD 0, PSA 72.8, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Br)cc1)=NS2(=O)=O
InChIKey: HKTJVZWRDWCBML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 430.73, ALogP 4.49, HBA 4, HBD 0, PSA 63.57, QED 0.66
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)=NS2(=O)=O
InChIKey: KISWKCXTNCXILQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 386.28, ALogP 4.38, HBA 4, HBD 0, PSA 63.57, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1cccc([N+](=O)[O-])c1)=NS2(=O)=O
InChIKey: YETVXYOZDWZNPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.83, ALogP 3.63, HBA 6, HBD 0, PSA 106.71, QED 0.45
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)c(Cl)c1)=NS2(=O)=O
InChIKey: VDUJFEVFRLILDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.73, ALogP 5.03, HBA 4, HBD 0, PSA 63.57, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc3ccccc3c1)=NS2(=O)=O
InChIKey: NLLDMGKVWKNUSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.9, ALogP 4.88, HBA 4, HBD 0, PSA 63.57, QED 0.57
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: DAJBZURMACAGTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: Ki = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 346.43, ALogP 4.98, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: DLJQPWBVDBULKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.48, ALogP 5.76, HBA 4, HBD 0, PSA 38.5, QED 0.37
Compound (SMILES): O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: LCZPJKBOXOQJFX-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.3, ALogP 2.27, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N[C@H]1CCOC1=O
InChIKey: PWOPRVCZRVIMPT-AWEZNQCLSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 269.3, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: LMWXKJGGEYQKHD-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.44, ALogP 1.96, HBA 6, HBD 3, PSA 109.54, QED 0.35
Compound (SMILES): CSc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: GUVQXFFNMGCNPF-MFKMUULPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.54, ALogP 2.78, HBA 5, HBD 3, PSA 66.4, QED 0.47
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIKey: FDBOBPZULQKKBC-MFKMUULPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.54, ALogP 1.46, HBA 6, HBD 3, PSA 100.54, QED 0.55
Compound (SMILES): CC(C)c1ccc(CSC(C)(C)[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: LTDDEGDJFGEMLS-CZUORRHYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.58, ALogP 3.96, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CC(C)c1ccc(C(C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: VWTTZNYOLWVZMX-LRRQEPCHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.55, ALogP 3.74, HBA 4, HBD 3, PSA 66.4, QED 0.58
Compound (SMILES): CCC(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1
InChIKey: QUFYTJGODGEVAY-WBTZKQGOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.58, ALogP 4.13, HBA 4, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)c(C)n2)cn1
InChIKey: GNURBBYUBWBREM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to vasopressin V2 receptor by filtration assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.56, ALogP 3.9, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc(Cl)cc1)S2
InChIKey: QFUINSQKTQHVMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.28, ALogP 4.38, HBA 4, HBD 0, PSA 63.57, QED 0.72
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc(Cl)c(Cl)c1)S2
InChIKey: HSOONQZGJBUERT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.73, ALogP 5.03, HBA 4, HBD 0, PSA 63.57, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc3ccccc3c1)S2
InChIKey: GTCHDDIKOTUWIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.9, ALogP 4.88, HBA 4, HBD 0, PSA 63.57, QED 0.57
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)cc1
InChIKey: UIOWAMBHSUSHIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.25, ALogP 4.07, HBA 4, HBD 0, PSA 63.57, QED 0.75
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)c(Cl)c1
InChIKey: BLWVFDOGVHTGIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.7, ALogP 4.72, HBA 4, HBD 0, PSA 63.57, QED 0.68
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc2ccccc2c1
InChIKey: SYLBPRPLMKKTLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.87, ALogP 4.57, HBA 4, HBD 0, PSA 63.57, QED 0.6
Compound (SMILES): O=C(COc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: PCRDLUUMELEJPB-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.13, ALogP 1.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): C=C(C)[C@H]1COc2c(C)cc3oc4c([C@H](OC)[C@@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIKey: GHOFXWXPHPERFR-HYWGBUEBSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of recombinant calmodulin mediated bovine brain PDE1 activation assessed as effect on inorganic phosphate release using variable calmodulin level by spectrophotometry
Measurement: Ki = 25380 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.5, ALogP 4.44, HBA 7, HBD 2, PSA 101.66, QED 0.34
Compound (SMILES): C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O.O
InChIKey: OWNCSJANCRIYNY-OKLLSCIYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of recombinant calmodulin mediated bovine brain PDE1 activation assessed as effect on inorganic phosphate release using variable calmodulin level by spectrophotometry
Measurement: Ki = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 440.49, ALogP 3.25, HBA 7, HBD 4, PSA 120.36, QED 0.36
Compound (SMILES): CCCC(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1
InChIKey: OZVSYWQMNWTLKR-NAVMLSPISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.61, ALogP 4.52, HBA 4, HBD 3, PSA 66.4, QED 0.48
Compound (SMILES): CC(C)c1ccc(C(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)C(C)C)cc1
InChIKey: RQPDCTYLGWGIDC-NAVMLSPISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 397.61, ALogP 4.38, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): CCCCC(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VOMPFMYNBPYSRC-XSFKQQOJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.63, ALogP 4.91, HBA 4, HBD 3, PSA 66.4, QED 0.43
Compound (SMILES): CC(C)c1ccc(C(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c2ccccc2)cc1
InChIKey: ITDNBONJRSUFBI-DPVFXHEMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.62, ALogP 4.77, HBA 4, HBD 3, PSA 66.4, QED 0.47
Compound (SMILES): CC(C)c1ccc(C(C)(C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: CRYLUVCSBBABPY-CJNGLKHVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.58, ALogP 3.91, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)cc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FQMKFSBHRHOBPI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cc(N2CCN(CC(C)C)CC2)ccc1Nc1nc(Nc2ccccc2C#N)c2cc[nH]c2n1
InChIKey: HUMUNFMWVZIXCU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 496.62, ALogP 5.1, HBA 8, HBD 3, PSA 105.13, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2OC)c2cc[nH]c2n1
InChIKey: MZBYDNPCLRZMRW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 487.61, ALogP 4.99, HBA 8, HBD 3, PSA 90.57, QED 0.32
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)NS2(=O)=O
InChIKey: SKNLYQOSTABMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.85, ALogP 3.24, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): COc1ccc(C(=O)C2NS(=O)(=O)c3cc(C)c(Cl)cc3S2)cc1
InChIKey: SLSAJEKSLURAGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 383.88, ALogP 3.25, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Br)cc1)NS2(=O)=O
InChIKey: OSTSHZCZMQIPDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.75, ALogP 4, HBA 4, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)NS2(=O)=O
InChIKey: XCFXWUWIGFYESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1cccc([N+](=O)[O-])c1)NS2(=O)=O
InChIKey: TYMWKAVAHAYVMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.85, ALogP 3.15, HBA 6, HBD 1, PSA 106.38, QED 0.48
Compound (SMILES): O=C(CO)NCCO
InChIKey: NAOVCEBACWAEDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 119.12, ALogP -1.91, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=C(COc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: UQSSLFUNQLJBTP-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.13, ALogP 1.1, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSC(c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: QIEUSINHLSOINW-FXHMIMKSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.69, ALogP 5.69, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSC(C)(C)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: XDDZUOCRGMSFNO-BEFAXECRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.64, ALogP 4.84, HBA 4, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc3ncccc3c2)c2cc[nH]c2n1
InChIKey: CKDMLWHRLPFYKK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 508.63, ALogP 5.53, HBA 8, HBD 3, PSA 94.23, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3ncccc23)c2cc[nH]c2n1
InChIKey: PEPOAPKYASCEKL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 25902.3 nM (pChEMBL 4.590000152587891)
Descriptors: MW 508.63, ALogP 5.53, HBA 8, HBD 3, PSA 94.23, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3c2NCC3)c2cc[nH]c2n1
InChIKey: WQXINTAFZSVSHG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.64, ALogP 4.95, HBA 8, HBD 4, PSA 93.37, QED 0.28
Compound (SMILES): C=Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: XNVZMIQGQHRIQL-OKIGDJELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.51, ALogP 3.64, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1
InChIKey: XCGCXCBWFPNYSI-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 517.65, ALogP 1.71, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1
InChIKey: IKOPFHKAECNGQI-VQTJNVASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.58, ALogP 1.29, HBA 6, HBD 3, PSA 128.95, QED 0.4
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(OC)c1
InChIKey: PUILPMKESPMMSZ-OFAXGOBFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 764.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 521.64, ALogP 0.68, HBA 7, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1ccco1
InChIKey: JDVGPVUPVOHYRZ-YTQUADARSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 542.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.57, ALogP 0.27, HBA 7, HBD 4, PSA 149.18, QED 0.32
Compound (SMILES): COc1ccc2c(c1)[C@@H](CCNC(=O)C1CCC1)C[C@@H](c1ccccc1)C2
InChIKey: CHNMYFQAXCNAFN-SFTDATJTSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 363.5, ALogP 4.82, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)O)C[C@]21C
InChIKey: YXEJHRMHRUGJGC-JCFRPGQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 410.42, ALogP 1.12, HBA 8, HBD 1, PSA 133.27, QED 0.54
Compound (SMILES): COc1cccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)n2)c1
InChIKey: KPJMFYHMIKOODN-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 14618 nM (pChEMBL 4.829999923706055)
Descriptors: MW 523.66, ALogP 3.2, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): CC(C)CC(C(=O)N(C)C(Cc1ccccc1)C(=O)O)C(CSc1ccccc1)C(=O)NO
InChIKey: BLTVGRLFBAPWPF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.61, ALogP 3.72, HBA 5, HBD 3, PSA 106.94, QED 0.25
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccccc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1
InChIKey: NJKTYSXXGARILV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.5, ALogP 2.65, HBA 7, HBD 2, PSA 124.89, QED 0.32
Compound (SMILES): CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: BJBCSGQLZQGGIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.8, ALogP 4.16, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: DDTQLPXXNHLBAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.69, ALogP 4.56, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: QIZPCEVRKTWHIE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(N2CCCCC2)nc(-n2nc(C)cc2C)n1
InChIKey: DHTULAQTJMSBAR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 3364.3 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.39, ALogP 2.23, HBA 6, HBD 1, PSA 75.94, QED 0.94
Compound (SMILES): CC(=O)Nc1cc(N2CCCC2=O)nc(-n2nc(C)cc2C)n1
InChIKey: XKIKFDDSMFZYHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 314.35, ALogP 1.36, HBA 6, HBD 1, PSA 93.01, QED 0.92
Compound (SMILES): CC(=O)Nc1cc(N2CCOCC2)nc(-n2nc(C)cc2C)n1
InChIKey: UTOGKCKVWJBVAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 8124 nM (pChEMBL 5.090000152587891)
Descriptors: MW 316.37, ALogP 1.07, HBA 7, HBD 1, PSA 85.17, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(N2CCN(C)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: WSJKENGAIRXRGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.41, ALogP 0.99, HBA 7, HBD 1, PSA 79.18, QED 0.9
Compound (SMILES): CC(=O)Nc1cc(N2CCc3ccccc3C2)nc(-n2nc(C)cc2C)n1
InChIKey: BJIHXFIZELWLCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 362.44, ALogP 2.8, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(N2CCCC2C)nc(-n2nc(C)cc2C)n1
InChIKey: FINGQUKKTRAYQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 314.39, ALogP 2.23, HBA 6, HBD 1, PSA 75.94, QED 0.94
Compound (SMILES): COC[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: TYRZXHSNFSEFIW-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.46, ALogP 1.68, HBA 8, HBD 0, PSA 105.2, QED 0.51
Compound (SMILES): CCOC[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CQXGRDFAMBLQBY-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.49, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](COC(C)=O)C[C@]21C
InChIKey: JLEWJCSGAOAYEV-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.47, ALogP 1.6, HBA 9, HBD 0, PSA 122.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccs3)C[C@]21C
InChIKey: BUZATHRTYONYQM-USEQWZDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)n2)C[C@@H](C)O)c1
InChIKey: YTKRGFMRMASRCH-RFLWCCGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 12182.3 nM (pChEMBL 4.909999847412109)
Descriptors: MW 527.64, ALogP 2.17, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@H](C)O)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)n2)c1
InChIKey: YTKRGFMRMASRCH-YMSRPXOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 4763.1 nM (pChEMBL 5.320000171661377)
Descriptors: MW 527.64, ALogP 2.17, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): COc1cccc(C(CCNC(C)=O)c2ccc3ccccc3c2)c1
InChIKey: STRTVMNXHOJRMX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 333.43, ALogP 4.51, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CC2Cc3ccccc3N2C1
InChIKey: UBSQZXKDXDODTC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.47, ALogP 3.27, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC1Cn3c(c(CCNC(C)=O)c4cc(OC)ccc43)CN21
InChIKey: NNOZWXPTXGWATL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.5, ALogP 3.28, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(CN3c4ccccc4CC3C)c(CCNC(C)=O)c2c1
InChIKey: NKXGGEZXAZMHFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): O=C(O)C(O)C(O)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: PHFSBARLASYIFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using U5A/U5B double-stranded DNA as substrate by ELISA in presence of BSA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 272.21, ALogP -1.1, HBA 6, HBD 6, PSA 155.52, QED 0.37
Compound (SMILES): CCCC1CCN(c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)C1
InChIKey: BOLIEOARQUBCKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 342.45, ALogP 2.86, HBA 6, HBD 1, PSA 75.94, QED 0.9
Compound (SMILES): COC(=O)[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: ATWJGPBKXBYQRH-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 358.4, ALogP 1.38, HBA 8, HBD 1, PSA 102.24, QED 0.82
Compound (SMILES): COCC1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cnccn3)C[C@]21C
InChIKey: MXJDSXIGQPDISA-KEXDCPCXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 472.49, ALogP 1.71, HBA 10, HBD 0, PSA 138.82, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(O)c3ccco3)C[C@]21C
InChIKey: IFPGYMVPBZZROH-UZDVUJLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 462.5, ALogP 2.36, HBA 9, HBD 1, PSA 129.34, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CNKJBJRRUBVYPB-XIUCMHNBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 424.45, ALogP 1.21, HBA 9, HBD 0, PSA 122.27, QED 0.49