lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(S[C@H](C)C(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: ZLECVWPNLZCGTD-MRXNPFEDSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 434.59, ALogP 5.41, HBA 6, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): CCc1cc(CC)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: CSJBYCLGOLSBKD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 448.62, ALogP 5.53, HBA 6, HBD 1, PSA 67.77, QED 0.28
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccc(Br)cc34)s2)n1
InChIKey: YKVBPTQPNLFGIG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.46, ALogP 5.79, HBA 6, HBD 1, PSA 67.77, QED 0.27
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3c(C)ccc4ccccc34)s2)n1
InChIKey: OMQJHSYOEPWLJO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.59, ALogP 5.33, HBA 6, HBD 1, PSA 67.77, QED 0.33
Compound (SMILES): CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ncc(Cc2cccc3ccc(Cl)cc23)s1
InChIKey: XKVFINSWDSPONS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 483.06, ALogP 6.46, HBA 6, HBD 1, PSA 67.77, QED 0.24
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4cc(Cl)ccc34)s2)n1
InChIKey: NXFLUYCOABUAEU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.01, ALogP 5.68, HBA 6, HBD 1, PSA 67.77, QED 0.3
Compound (SMILES): CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ncc(Cc2cccc3ccccc23)s1
InChIKey: RIYAFWPAZMSZDI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.62, ALogP 5.8, HBA 6, HBD 1, PSA 67.77, QED 0.29
Compound (SMILES): Cc1cc(C)nc(SC(C)C(=O)Nc2ncc(Cc3cccc4ccc(Cl)cc34)s2)n1
InChIKey: PIRPYLKLUKPUIS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 469.04, ALogP 6.07, HBA 6, HBD 1, PSA 67.77, QED 0.27
Compound (SMILES): Cc1ccnc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: VFSBHFSGOWTUNY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 406.54, ALogP 4.72, HBA 6, HBD 1, PSA 67.77, QED 0.37
Compound (SMILES): CC(Sc1ncccn1)C(=O)Nc1ncc(Cc2cccc3ccccc23)s1
InChIKey: SCLWBCPVUBQIKG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.54, ALogP 4.8, HBA 6, HBD 1, PSA 67.77, QED 0.37
Compound (SMILES): O=C(CSc1ncccn1)Nc1ncc(Cc2cccc3ccccc23)s1
InChIKey: ZWJQGOXMRXXULJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 392.51, ALogP 4.41, HBA 6, HBD 1, PSA 67.77, QED 0.39
Compound (SMILES): Cc1nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)nc(C)c1C
InChIKey: HIQXCEGCHQHGEJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 434.59, ALogP 5.33, HBA 6, HBD 1, PSA 67.77, QED 0.33
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc4ccccc4c3)s2)n1
InChIKey: SCGVCPDSOKXNGR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 420.56, ALogP 5.02, HBA 6, HBD 1, PSA 67.77, QED 0.35
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N(C)c2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: UTNMXXGVOMJKNC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.59, ALogP 5.05, HBA 6, HBD 0, PSA 58.98, QED 0.31
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1
InChIKey: ZKRYORDLSYCKBS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 assessed as change in rate of decolouration of DCPIP measured over 1 min by spectrophotometric method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 262.31, ALogP 3.9, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2I)c(CC(=O)O)c1
InChIKey: GRBKEZGRRZAGJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.18, ALogP 4.11, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
InChIKey: GRGQLLRCYOLDKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 493.25, ALogP 3.81, HBA 4, HBD 1, PSA 77.98, QED 0.56
Compound (SMILES): CC1(c2nc(-c3ccccc3)c[nH]2)Cc2c([nH]c3ccccc23)C(C2CCOCC2)N1
InChIKey: VMVCWWJIBFEZGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.54, ALogP 5.09, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C2CCCCC2)c[nH]1)C3
InChIKey: JXVGPGJMRYIUJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 404.56, ALogP 5.29, HBA 3, HBD 3, PSA 65.73, QED 0.56
Compound (SMILES): CC(C)(C)c1c[nH]c(C2Cc3c([nH]c4ccccc34)C(C3CCOCC3)N2)n1
InChIKey: FLSWZYPJDXADLM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2944 nM (pChEMBL 5.53000020980835)
Descriptors: MW 378.52, ALogP 4.54, HBA 3, HBD 3, PSA 65.73, QED 0.61
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C24CC5CC(CC(C5)C2)C4)c[nH]1)C3
InChIKey: GUAHVUWKWMHTTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.63, ALogP 5.71, HBA 3, HBD 3, PSA 65.73, QED 0.47
Compound (SMILES): Fc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: DNITWLZAUQRPQG-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Fc1ccccc1-c1c[nH]c([C@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCOCC3)N2)n1
InChIKey: FFYJQSILEVAQNN-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: VOYCIFHACNYYHC-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 432.96, ALogP 5.57, HBA 3, HBD 3, PSA 65.73, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: BIHQLYLNIKBFJX-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.52, ALogP 4.78, HBA 4, HBD 3, PSA 89.52, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: KFMWXNWQTJERRJ-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.52, ALogP 4.78, HBA 4, HBD 3, PSA 89.52, QED 0.44
Compound (SMILES): Cc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: BPXANCDAUIMICT-ISKFKSNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 412.54, ALogP 5.22, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: PXBQRFJOOPDOGZ-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.51, ALogP 5.93, HBA 3, HBD 3, PSA 65.73, QED 0.35
Compound (SMILES): Oc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: MWVDLRPQVQMFCC-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.51, ALogP 4.62, HBA 4, HBD 4, PSA 85.96, QED 0.39
Compound (SMILES): COc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: RUOZVOGUTFSZGP-ISKFKSNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.54, ALogP 4.92, HBA 4, HBD 3, PSA 74.96, QED 0.43
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: KHSMGBDZSNMXGS-ISKFKSNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 428.54, ALogP 4.92, HBA 4, HBD 3, PSA 74.96, QED 0.43
Compound (SMILES): FC(F)(F)Oc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: SNSIAHRYDCJHNH-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.51, ALogP 5.81, HBA 4, HBD 3, PSA 74.96, QED 0.34
Compound (SMILES): FC(F)(F)Oc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: PORAWELIIZSLJF-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 482.51, ALogP 5.81, HBA 4, HBD 3, PSA 74.96, QED 0.34
Compound (SMILES): c1ccc(-c2ccc(-c3c[nH]c([C@H]4Cc5c([nH]c6ccccc56)[C@@H](C5CCOCC5)N4)n3)cc2)cc1
InChIKey: XYETXVHXUVDSNG-XRKRLSELSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.61, ALogP 6.58, HBA 3, HBD 3, PSA 65.73, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: SIMQECNDFGYXME-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.52, ALogP 4.61, HBA 4, HBD 4, PSA 103.03, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: ILMVPLJNLJWQQB-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.6, ALogP 4.32, HBA 5, HBD 3, PSA 99.87, QED 0.41
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1F
InChIKey: ZLYIXARJBBRFDR-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.49, ALogP 5.19, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c(F)c1
InChIKey: GAGIZVXQARBUAM-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.49, ALogP 5.19, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)nc1[C@H]1Cc2c([nH]c3ccccc23)[C@@H](C2CCOCC2)N1
InChIKey: VXIPNVNAURJKTO-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.53, ALogP 5.06, HBA 4, HBD 2, PSA 54.87, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)nc1[C@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCOCC2)N1
InChIKey: VXIPNVNAURJKTO-VWNXMTODSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 430.53, ALogP 5.06, HBA 4, HBD 2, PSA 54.87, QED 0.48
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@H](c1nc(-c3ccc(F)cc3)c[nH]1)N[C@@H]2C1CCOCC1
InChIKey: FZQDRCUKAVTBJY-ZJSXRUAMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.53, ALogP 5.06, HBA 4, HBD 2, PSA 54.87, QED 0.48
Compound (SMILES): Cc1[nH]c([C@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCOCC3)N2)nc1-c1ccccc1
InChIKey: BDJVOWCIFUMRCN-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.54, ALogP 5.22, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): Fc1ccc(-c2cc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]n2)cc1
InChIKey: UWOOOJUEPGGPCJ-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): c1ccc(-c2nc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)c[nH]2)cc1
InChIKey: ZIECGUJJWHJVQV-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): Fc1ccc(-c2n[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: RPYGDVQBRLSKDU-NHCUHLMSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.49, ALogP 4.45, HBA 4, HBD 3, PSA 78.62, QED 0.46
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2ccsc2)c[nH]1)C3
InChIKey: GJXBTFZLJZMFBR-TZIWHRDSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 404.54, ALogP 4.97, HBA 4, HBD 3, PSA 65.73, QED 0.45
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)s1
InChIKey: ZKMHPLOAJIQCDF-DYESRHJHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.98, ALogP 5.63, HBA 4, HBD 3, PSA 65.73, QED 0.39
Compound (SMILES): Cc1csc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: JJGDDWDDDRGYCY-DENIHFKCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 418.57, ALogP 5.28, HBA 4, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2csc4ccccc24)c[nH]1)C3
InChIKey: PAQMBKGYCRJEDT-RCZVLFRGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.6, ALogP 6.13, HBA 4, HBD 3, PSA 65.73, QED 0.31
Compound (SMILES): c1ccc2c(-c3c[nH]c([C@H]4Cc5c([nH]c6ccccc56)[C@@H](C5CCOCC5)N4)n3)c[nH]c2c1
InChIKey: UAAOHFNDGBMJOG-ILBGXUMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 437.55, ALogP 5.39, HBA 3, HBD 4, PSA 81.52, QED 0.31
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: ZESIYZLDSXKFRW-IFMALSPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 4026 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.5, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.48
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2ccncc2)c[nH]1)C3
InChIKey: DQCMTJIUFHGMTG-IFMALSPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 7518 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.5, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.48
Compound (SMILES): c1cncc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: PCCOGKSWBNUTIO-IFMALSPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2701 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.5, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.48
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2cnccn2)c[nH]1)C3
InChIKey: YATPYAUAVXRETC-WIYYLYMNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 4499 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.49, ALogP 3.7, HBA 5, HBD 3, PSA 91.51, QED 0.49
Compound (SMILES): c1cnc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: QRVXPERVPXCYMH-UYAOXDASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.49, ALogP 3.7, HBA 5, HBD 3, PSA 91.51, QED 0.49
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2cscn2)c[nH]1)C3
InChIKey: LRBVXOXANRZCJA-YLJYHZDGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 4393 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.53, ALogP 4.37, HBA 5, HBD 3, PSA 78.62, QED 0.47
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2nccs2)c[nH]1)C3
InChIKey: YWFOKNNLAYJRDF-IEBWSBKVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.53, ALogP 4.37, HBA 5, HBD 3, PSA 78.62, QED 0.47
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: ZABCRIKQBLSAOC-IFMALSPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 417.49, ALogP 4.45, HBA 4, HBD 3, PSA 78.62, QED 0.46
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: LFBFODFZAZSSGR-IFMALSPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.94, ALogP 4.96, HBA 4, HBD 3, PSA 78.62, QED 0.43
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)n1
InChIKey: XKECADRQWWLRNM-NFBKMPQASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 429.52, ALogP 4.32, HBA 5, HBD 3, PSA 87.85, QED 0.45
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: JZNABXYYUQKYEX-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 476.54, ALogP 4.16, HBA 7, HBD 3, PSA 113.24, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: JZNABXYYUQKYEX-AMGIVPHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 476.54, ALogP 4.16, HBA 7, HBD 3, PSA 113.24, QED 0.35
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RNNAHTOOMXEFIF-QFQXNSOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 5503 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.53, ALogP 3.56, HBA 8, HBD 3, PSA 126.13, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RNNAHTOOMXEFIF-RLWLMLJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 4895 nM (pChEMBL 5.309999942779541)
Descriptors: MW 477.53, ALogP 3.56, HBA 8, HBD 3, PSA 126.13, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: MQOWSXSGMALBJL-RLWLMLJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 6481 nM (pChEMBL 5.190000057220459)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@](c4cnn(C)c4)(c4noc(C)n4)N3)n2)n1
InChIKey: MBFARSZGJXRMQQ-JIPXPUAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 3619 nM (pChEMBL 5.440000057220459)
Descriptors: MW 507.56, ALogP 3.57, HBA 9, HBD 3, PSA 135.36, QED 0.32
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@](c4cnn(C)c4)(c4noc(C)n4)N3)n2)n1
InChIKey: MBFARSZGJXRMQQ-ZBLYBZFDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 507.56, ALogP 3.57, HBA 9, HBD 3, PSA 135.36, QED 0.32
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CGZZFWMLSVHLFZ-LRRFPYJLSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 20750 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CN(C)CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CETWLPWQNRYATO-JYVVQSDUSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 541.82, ALogP 6.43, HBA 5, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CYOZWMBNVQNDKX-YKLVYJNSSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.71, ALogP 5.81, HBA 3, HBD 2, PSA 80.39, QED 0.51
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C#N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: GBQQBVYMDCLTKC-PQWABCCHSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.73, ALogP 7.42, HBA 4, HBD 0, PSA 67.16, QED 0.36
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCN(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZMUQILLBVVDEAF-KNPCULJYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 583.85, ALogP 7, HBA 6, HBD 0, PSA 72.91, QED 0.32
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LOTCYWUEZUMANG-OJTFNSJNSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.77, ALogP 7.71, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UJCCELSWWRMAPH-AYVZPHPZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.84, ALogP 8.13, HBA 5, HBD 1, PSA 89.9, QED 0.25
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CC(=O)N3C)cs1
InChIKey: ZBEXFNOIOKBKIV-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 244.32, ALogP 2.64, HBA 3, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1
InChIKey: KLNOGGRQXICGJQ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 348.45, ALogP 2.73, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)CC3)cc1
InChIKey: PVGBXGFZMFHFIH-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.48, ALogP 3.12, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1
InChIKey: OJDVIOKCUQEJIH-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 362.48, ALogP 3.12, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c(OC)c1
InChIKey: GVIOXIPLOUEGTN-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.43, ALogP 2.41, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1
InChIKey: DJFZVKYPNQDUKL-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.49, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21
InChIKey: AEYGYCVONPAVFB-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.53, ALogP 4.44, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccccc1)CCC(=O)N2C
InChIKey: PCYQRNCOMXCUTJ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 346.41, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: KIJONFRTARCKGP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 363.46, ALogP 2.4, HBA 6, HBD 1, PSA 73.1, QED 0.72
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: YAGHBCRCIAJKTI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.48, ALogP 2.71, HBA 6, HBD 1, PSA 82.33, QED 0.7
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21
InChIKey: OWJYXYCKKROXCL-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.52, ALogP 3.73, HBA 5, HBD 1, PSA 73.1, QED 0.73
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OCc4ccccc4)cc2)n(C)c(=O)n3C)c1
InChIKey: ZYRRZJBEMXLMQE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 519.58, ALogP 3.78, HBA 9, HBD 1, PSA 109.38, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)c1
InChIKey: KPYRLQFTLBYXKF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 519.58, ALogP 3.78, HBA 9, HBD 1, PSA 109.38, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cc1OC
InChIKey: OVQRUFSHJHJYMA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 575.64, ALogP 5.07, HBA 9, HBD 1, PSA 110.02, QED 0.25
Compound (SMILES): Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C
InChIKey: ADCUUXTZXWDEEX-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 533.61, ALogP 4.09, HBA 9, HBD 1, PSA 109.38, QED 0.32
Compound (SMILES): CCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIKey: BRAKLLLAGKDCOC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 471.54, ALogP 2.91, HBA 9, HBD 1, PSA 109.38, QED 0.44
Compound (SMILES): CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: DYNNLYLIKZTWRT-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Alpha Assay: The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at concentrations from 50 μM to 0.002 μM. Compounds that bind to TRIM24 compete with the PHD-bromodomain of TRIM24 in interacting with the donor bead, and the H3K23ac histone peptide bound to the acceptor bead, which causes a decrease in signal. IC50 values were calculated by using Graphpad PRISM's log(inhibitor) vs. responsevariable slope (four parameters).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 527.6, ALogP 4.28, HBA 9, HBD 1, PSA 110.02, QED 0.33
Compound (SMILES): CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIKey: LSCCJMMALWILLE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 485.57, ALogP 3.3, HBA 9, HBD 1, PSA 109.38, QED 0.41
Compound (SMILES): Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C
InChIKey: QYVGOEVQCUQELI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Alpha Assay: The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at concentrations from 50 μM to 0.002 μM. Compounds that bind to TRIM24 compete with the PHD-bromodomain of TRIM24 in interacting with the donor bead, and the H3K23ac histone peptide bound to the acceptor bead, which causes a decrease in signal. IC50 values were calculated by using Graphpad PRISM's log(inhibitor) vs. responsevariable slope (four parameters).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 499.59, ALogP 3.55, HBA 9, HBD 1, PSA 109.38, QED 0.4
Compound (SMILES): CCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIKey: TZEGJLQNQVMDKO-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.59, ALogP 3.69, HBA 9, HBD 1, PSA 109.38, QED 0.35
Compound (SMILES): CC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1
InChIKey: OETOFCHOQKDFHK-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.54, ALogP 3.61, HBA 7, HBD 1, PSA 91.56, QED 0.57
Compound (SMILES): CC(C)COc1cccc(Oc2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: VHGMYVXHAMPJTO-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 326.4, ALogP 3.7, HBA 5, HBD 0, PSA 45.39, QED 0.72
Compound (SMILES): COCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIKey: QGQCRBLYAPATDC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 515.59, ALogP 2.93, HBA 10, HBD 1, PSA 118.61, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC4CCOC4)c2)n(C)c(=O)n3C)c1
InChIKey: XUYARXQUNNANMN-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.58, ALogP 2.62, HBA 10, HBD 1, PSA 118.61, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCCCN(C)C)c2)n(C)c(=O)n3C)cc1OC
InChIKey: NREMUMNAOQJJAL-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 584.7, ALogP 4.21, HBA 10, HBD 1, PSA 113.26, QED 0.23
Compound (SMILES): CCCOc1cc(OCCCCCCNC(=O)OC(C)(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIKey: POGCVDBDSGYDLY-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 686.83, ALogP 5.46, HBA 12, HBD 2, PSA 156.94, QED 0.15
Compound (SMILES): COc1cccc(-n2c(N)c(C(N)=O)c3nc4ccccc4nc32)c1
InChIKey: CHHKMVNVTYIPGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 333.35, ALogP 2.26, HBA 6, HBD 2, PSA 109.05, QED 0.6
Compound (SMILES): Cc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2(C)C)cc1
InChIKey: OLSHEFPDAKZCED-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tagged beta-arr2 in human CHOK1 cells assessed as inhibition of LPI induced beta-arrestin activity preincubated for 30 mins by PathHunter chemiluminescent complementation assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.54, ALogP 4.34, HBA 5, HBD 0, PSA 68.34, QED 0.62
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: QEVJFYAEBFQQRT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tagged beta-arr2 in human CHOK1 cells assessed as inhibition of LPI induced beta-arrestin activity preincubated for 30 mins by PathHunter chemiluminescent complementation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.35, ALogP 4.71, HBA 5, HBD 0, PSA 68.34, QED 0.57