lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: ROGKAFOTXRPAFP-HXUWFJFHSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 564.71, ALogP 4.1, HBA 9, HBD 2, PSA 112.3, QED 0.31
Compound (SMILES): COc1cc(C2CCNCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: FXEXWMOKUBELTG-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.63, ALogP 4.01, HBA 8, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: YNWRFXIHAOGUAM-LJQANCHMSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.6, ALogP 4.72, HBA 8, HBD 2, PSA 84.15, QED 0.37
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: TZQJLQWNUAZYJQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 443.55, ALogP 4.97, HBA 7, HBD 1, PSA 63.92, QED 0.45
Compound (SMILES): COc1cc(C2CCN(CC(O)CF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: PURNBEBZVYETFI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 505.59, ALogP 4.67, HBA 8, HBD 2, PSA 84.15, QED 0.34
Compound (SMILES): COc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: KXWHALCUEMIJMC-QFIPXVFZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 503.6, ALogP 3.69, HBA 9, HBD 3, PSA 104.38, QED 0.32
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1
InChIKey: NIUKPMFNVBYRMB-XJXORFBLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.56, ALogP 2.64, HBA 6, HBD 2, PSA 87.58, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCCC1
InChIKey: WOBPMJGMMUTQIX-KCIVTLSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.59, ALogP 3.03, HBA 6, HBD 2, PSA 87.58, QED 0.75
Compound (SMILES): CC1(c2nc(N3CCOCC3)ncc2C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CC1
InChIKey: YKOIHNGPJULCAM-KZHQWQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 412.53, ALogP 2.03, HBA 6, HBD 2, PSA 87.58, QED 0.79
Compound (SMILES): CCCOc1nc(N2CCOCC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: APDKOHCMOJCMBH-UEYBDPOWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.52, ALogP 1.77, HBA 7, HBD 2, PSA 96.81, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: NDRLMVUMBUIIBX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to substrate addition measured every min for 15 mins by fluorimetric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 413.84, ALogP 3.17, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): O=C(Nc1cccc(O)c1)OCC1c2ccccc2-c2ccccc21
InChIKey: BAOPZRXWOAVQKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to substrate addition measured every min for 15 mins by fluorimetric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 331.37, ALogP 4.75, HBA 3, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): O=C(NCCCNc1ncc(-c2ccncc2)c(C2CC2)n1)c1ccccn1
InChIKey: JKFGOCPQBGJCJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to substrate addition measured every min for 15 mins by fluorimetric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.45, ALogP 3.04, HBA 6, HBD 2, PSA 92.69, QED 0.59
Compound (SMILES): CC(C)C[C@H](CN(C=O)[C@H](Cc1ccccc1)CN(C=O)CCN(C=O)CCN(C=O)[C@@H](CN)Cc1ccc(O)cc1)NS(C)(=O)=O
InChIKey: BVCIBLFWZSQKTG-XWHIBYANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu-opioid receptor expressed in CHO cells after 60 mins by liquid scintillation assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 674.87, ALogP 0.67, HBA 8, HBD 3, PSA 173.66, QED 0.13
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: IUPGPZVLBBNEIG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.36, ALogP 6.06, HBA 3, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: FKBCTHHIJQPFNE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.36, ALogP 6.06, HBA 3, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Brc1cccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)c1
InChIKey: JRKITCDJEPYXPX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.36, ALogP 5.39, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): Clc1cccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)c1
InChIKey: KBBKNJGHCAIRMK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.91, ALogP 5.28, HBA 4, HBD 0, PSA 32.26, QED 0.47
Compound (SMILES): Fc1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1Cl
InChIKey: QRSZQSISRZEIBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 418.9, ALogP 5.42, HBA 4, HBD 0, PSA 32.26, QED 0.44
Compound (SMILES): COc1cccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)c1
InChIKey: FWEUCCIAJPYJMH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.49, ALogP 4.63, HBA 5, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)c1
InChIKey: HGRJPYJEPYZAQV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.47, ALogP 4.53, HBA 6, HBD 0, PSA 75.4, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: YWSAMOFKQPMTKN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.47, ALogP 4.53, HBA 6, HBD 0, PSA 75.4, QED 0.36
Compound (SMILES): Brc1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: QKAHHPRLLDFHQZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.26, ALogP 5.8, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): Brc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: DIWOMLNVEBVEHE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.26, ALogP 5.8, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): Brc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: XRPPDRKLSSHXML-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 376.26, ALogP 5.8, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1Cl
InChIKey: ZHBXJSYQMCPHDR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 349.8, ALogP 5.83, HBA 3, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1OC
InChIKey: LUUUIUBMYQYODQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 expressed in 2008 cells preincubated for 30 mins prior to calcein AM addition measured every 60 secs up to 90 mins by calcein AM accumulation assay
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: KBCNYFSQJKWKKP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 342.36, ALogP 4.95, HBA 5, HBD 1, PSA 80.95, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: YIGNYKLWOLKRGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 342.36, ALogP 4.95, HBA 5, HBD 1, PSA 80.95, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1F
InChIKey: NWQABMRHECPKCG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 360.35, ALogP 5.09, HBA 5, HBD 1, PSA 80.95, QED 0.4
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: XJORFSBXGDSFOQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: IKAPWACUZUYQHQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 443.92, ALogP 3.49, HBA 7, HBD 1, PSA 104.13, QED 0.46
Compound (SMILES): CNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: XTWAISKZQWHQJT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 417.88, ALogP 3.01, HBA 7, HBD 2, PSA 112.92, QED 0.47
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1O
InChIKey: CNCOWHMBYWEBGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by voltage-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.88, ALogP 3.04, HBA 7, HBD 2, PSA 115.13, QED 0.48
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: JLZNENFSPWZCAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by voltage-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.91, ALogP 3.35, HBA 7, HBD 1, PSA 104.13, QED 0.47
Compound (SMILES): CCN(CC)CCOc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: CPCBFJRWJFEXLH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 434.33, ALogP 4.53, HBA 6, HBD 1, PSA 87.06, QED 0.56
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc(SCC(=O)NC)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl
InChIKey: ABQRRZZEGCBSBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by voltage-clamp method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 507.45, ALogP 4.36, HBA 7, HBD 2, PSA 106.93, QED 0.31
Compound (SMILES): CCN(CC)CCSc1nc(-c2cc(OC)c(C#N)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: HKUOVWSDWHZGOB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 440.96, ALogP 4.46, HBA 7, HBD 1, PSA 101.62, QED 0.41
Compound (SMILES): COc1cc(Cl)c(-c2nc(SC(C)C)nc3[nH]cc(C#N)c23)cc1OCCN1CCC(F)(F)C1
InChIKey: ZEXOIUMLZHCDEB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 507.99, ALogP 5.38, HBA 7, HBD 1, PSA 87.06, QED 0.32
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: TVGCNOBQTDMRAY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 443.92, ALogP 3.54, HBA 7, HBD 2, PSA 112.92, QED 0.42
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)cc1O
InChIKey: RYEVMHJPGKRTNZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 429.89, ALogP 3.23, HBA 7, HBD 3, PSA 123.92, QED 0.41
Compound (SMILES): CCOc1cc(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)c(Cl)cc1OC
InChIKey: IPVQLUODAXGWQI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 457.94, ALogP 3.93, HBA 7, HBD 2, PSA 112.92, QED 0.39
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)C)nc3[nH]cc(C#N)c23)cc1O
InChIKey: RQSYKXYOCHXDFB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.91, ALogP 3.48, HBA 7, HBD 3, PSA 123.92, QED 0.4
Compound (SMILES): CCNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: KHRQKDYYXZHHEP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.91, ALogP 3.4, HBA 7, HBD 2, PSA 112.92, QED 0.44
Compound (SMILES): CCNC(=O)CSc1nc(-c2cc(OCC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: MJMSMUGTPWBERN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 445.93, ALogP 3.79, HBA 7, HBD 2, PSA 112.92, QED 0.4
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)(C)C)nc3[nH]cc(C#N)c23)cc1O
InChIKey: FKYKUYPVIUDIJD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 445.93, ALogP 3.87, HBA 7, HBD 3, PSA 123.92, QED 0.4
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)(C)C)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: RYFDVYXDWRNXEY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 459.96, ALogP 4.17, HBA 7, HBD 2, PSA 112.92, QED 0.42
Compound (SMILES): CCOc1cc(-c2nc(SCC(=O)NC(C)C)nc3[nH]cc(C#N)c23)c(Cl)cc1OC
InChIKey: FKBPXYGAHBNYJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 459.96, ALogP 4.17, HBA 7, HBD 2, PSA 112.92, QED 0.38
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)C)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: NURUULDLZXSKNY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 445.93, ALogP 3.78, HBA 7, HBD 2, PSA 112.92, QED 0.42
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NCCF)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: SYXPLDZVFNCBAG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.9, ALogP 3.34, HBA 7, HBD 2, PSA 112.92, QED 0.4
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NCCF)nc3[nH]cc(C#N)c23)cc1O
InChIKey: JNORNRLOIPHMPA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.87, ALogP 3.04, HBA 7, HBD 3, PSA 123.92, QED 0.38
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)NCC(F)(F)F)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: PLWBOXUCHMALEZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 485.88, ALogP 3.94, HBA 7, HBD 2, PSA 112.92, QED 0.38
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c23)cc1O
InChIKey: DDQOEMYBPDHODL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 429.89, ALogP 3.19, HBA 7, HBD 2, PSA 115.13, QED 0.47
Compound (SMILES): CSc1nc(-c2ccc(C#N)cc2)c2cc[nH]c2n1
InChIKey: NUGJUEDHYDDIGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 266.33, ALogP 3.22, HBA 4, HBD 1, PSA 65.36, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(C)cc2C)c2c(C#N)c[nH]c2n1
InChIKey: LXUVFEGNZXPXCA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 294.38, ALogP 3.84, HBA 4, HBD 1, PSA 65.36, QED 0.58
Compound (SMILES): CSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIKey: USEWQNRQGJKLIF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 298.35, ALogP 3.67, HBA 4, HBD 1, PSA 65.36, QED 0.58
Compound (SMILES): CSc1nc(-c2ccc(C#N)cc2)c2c(C#N)c[nH]c2n1
InChIKey: TUQVBXKESFVUEH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 291.34, ALogP 3.09, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): CSc1nc(-c2ccc(C)cc2C)c2c(C#N)n[nH]c2n1
InChIKey: JLHANIOSKKTGST-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.37, ALogP 3.23, HBA 5, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): CSc1nc(-c2ccc(C)cc2C)c2c(Br)c[nH]c2n1
InChIKey: HSFDSDBSCSNBAT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 348.27, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): COc1cc(C2CCN(C(=O)C(C)(C)N)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: NBLXWOQTZXCMKV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 514.63, ALogP 4.6, HBA 8, HBD 2, PSA 107.01, QED 0.37
Compound (SMILES): COc1cc(C2CCN(C(=O)C3CCN3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: MNUHUBSGVGOPGM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 512.61, ALogP 4.23, HBA 8, HBD 2, PSA 93.02, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: OYFPDRMHCIQNHZ-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1045.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: NMLATCDGFYOQGB-DCMCIBSESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UJONUJWQMPOLGZ-DSNABAJCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1065.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZKVMGHUNBFIVQU-BTQIASGJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1093.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DXCPTXCRBFZDAZ-JRNDJQCJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 1149.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1197.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCOCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: CAABEPVOUKDUDS-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1137.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UDMWALGUCNANOV-CEQBHCGOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1085.32
Compound (SMILES): CSc1nc(-c2ccc(C)cc2C)c2c(C)c[nH]c2n1
InChIKey: SGXHNHKCXZJMNF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 283.4, ALogP 4.27, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)c[nH]c2n1
InChIKey: AKWNWDXEDOKBOH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.37, ALogP 4.98, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): CSc1nc(-c2ccc(C)cc2C)c2c(C3CC3)c[nH]c2n1
InChIKey: QJDAMQLBNPUDQJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.44, ALogP 4.84, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)c[nH]c2n1
InChIKey: TWRQOCPISHVMLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 316.36, ALogP 2.89, HBA 4, HBD 2, PSA 84.66, QED 0.57
Compound (SMILES): Cc1ccc(-c2ncnc3[nH]cc(C#N)c23)c(C)c1
InChIKey: BUKDWCFUXFLBHB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.29, ALogP 3.11, HBA 3, HBD 1, PSA 65.36, QED 0.72
Compound (SMILES): COc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIKey: YBJXTNRJKAAAAM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.28, ALogP 2.95, HBA 4, HBD 1, PSA 74.59, QED 0.78
Compound (SMILES): CNc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIKey: RBIFXLYBBYRGDC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 281.29, ALogP 2.99, HBA 4, HBD 2, PSA 77.39, QED 0.76
Compound (SMILES): CCc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIKey: PXJKKRXTXAOHJL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 280.31, ALogP 3.51, HBA 3, HBD 1, PSA 65.36, QED 0.78
Compound (SMILES): CSc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: JWYPCMQCDIAERN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.38, ALogP 5, HBA 6, HBD 1, PSA 77.83, QED 0.42
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc(SC)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl
InChIKey: IHFHSLBOLZZRTN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.4, ALogP 5.25, HBA 6, HBD 1, PSA 77.83, QED 0.37
Compound (SMILES): COc1cc(Cl)c(-c2nc(SC)nc3[nH]cc(C#N)c23)cc1OCCN1CC[C@H](F)C1
InChIKey: LQOGCFRENXIESE-ZDUSSCGKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.95, ALogP 4.3, HBA 7, HBD 1, PSA 87.06, QED 0.41
Compound (SMILES): COc1cc(Cl)c(-c2nc(SC)nc3[nH]cc(C#N)c23)cc1OCCN1CCC(F)(F)C1
InChIKey: KQLHYNAGYLGYAW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.94, ALogP 4.6, HBA 7, HBD 1, PSA 87.06, QED 0.39
Compound (SMILES): CCN(CC)CCSc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: BMPOOCYRLGEDIG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 450.4, ALogP 5.25, HBA 6, HBD 1, PSA 77.83, QED 0.37
Compound (SMILES): CCN(CC)CCSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: AOZIKGBBIZWGLH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.98, ALogP 4.6, HBA 7, HBD 1, PSA 87.06, QED 0.38
Compound (SMILES): CSc1nc(-c2ccc(F)cc2C)c2nc[nH]c2n1
InChIKey: PEGLISSRGODEGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 274.32, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CSc1nc(-c2ccc(C#N)cc2)c2nc[nH]c2n1
InChIKey: AYOUWDBBRWBSDB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 267.32, ALogP 2.61, HBA 5, HBD 1, PSA 78.25, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(C)cc2C)c2cc[nH]c2n1
InChIKey: DPIFHHMCXKKFSN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 269.37, ALogP 3.96, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(F)cc2C)c2cc[nH]c2n1
InChIKey: UECMGZCYBPHKDI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 273.34, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2C)c2nc[nH]c2n1
InChIKey: RQJZYZDUHISFGP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 290.78, ALogP 3.7, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Br.Oc1ccc([C@H]2CN[C@@H]3CCc4cc(O)c(O)cc4[C@H]3C2)cc1
InChIKey: HVXKRBGIMSFFEJ-WGUYJYMSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 30 mins by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.38, ALogP 2.98, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Br.CCCN1C[C@H](c2ccc(O)cc2)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: SCPZZHOBAUELHR-GJYOXNSLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor in human U2OS-D3 cells assessed as EA-tagged beta-arrestin translocation after 1.5 hrs by luminescence based beta-galactosidase assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.46, ALogP 4.1, HBA 4, HBD 3, PSA 63.93, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1.O=C(O)/C(O)=C(/O)C(=O)O
InChIKey: DKHSONPLTVUZIL-HFNHQGOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells after 30 mins by scintillation counting
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 435.86
Compound (SMILES): Brc1ccccc1CSc1nnc(-c2cnccn2)s1
InChIKey: SSBDXPYOIQJYMA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.28, ALogP 4.05, HBA 6, HBD 0, PSA 51.56, QED 0.65
Compound (SMILES): Clc1cccc(CSc2nnc(-c3cnccn3)s2)c1
InChIKey: YYGIAOGGIRSCKS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.83, ALogP 3.94, HBA 6, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): Brc1cccc(CSc2nnc(-c3cnccn3)s2)c1
InChIKey: RATSSJNNAPAOAY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 365.28, ALogP 4.05, HBA 6, HBD 0, PSA 51.56, QED 0.65
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cnccn3)s2)cc1
InChIKey: QGFNCTMZHBBMSY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.38, ALogP 3.43, HBA 6, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cnccn3)s2)cc1
InChIKey: VUPIKGBTRLOJMJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.83, ALogP 3.94, HBA 6, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): Brc1ccc(CSc2nnc(-c3cnccn3)s2)cc1
InChIKey: OFUOUGGBZCTDJN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 365.28, ALogP 4.05, HBA 6, HBD 0, PSA 51.56, QED 0.65
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2cnccn2)n1-c1ccccc1
InChIKey: WGMDMBCIWNSPSW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 17650 nM (pChEMBL 4.75)
Descriptors: MW 363.42, ALogP 4.16, HBA 6, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1
InChIKey: WQGAECUADIXDKK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.42, ALogP 4.16, HBA 6, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1
InChIKey: QLIWONWDFSZTSF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 13440 nM (pChEMBL 4.869999885559082)
Descriptors: MW 379.88, ALogP 4.67, HBA 6, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): Brc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1
InChIKey: VVWUEXDJVYXHAO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.33, ALogP 4.78, HBA 6, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2cnccn2)n1-c1ccccc1
InChIKey: HXFJDILPHFWZKW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 381.41, ALogP 4.29, HBA 6, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Brc1ccccc1CSc1nnc(-c2cnccn2)o1
InChIKey: JEIOFKNZPKJGTM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.21, ALogP 3.58, HBA 6, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): Clc1cccc(CSc2nnc(-c3cnccn3)o2)c1
InChIKey: IVAXMCYLPTYMSL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.76, ALogP 3.47, HBA 6, HBD 0, PSA 64.7, QED 0.69
Compound (SMILES): Brc1cccc(CSc2nnc(-c3cnccn3)o2)c1
InChIKey: LNNNAFZJMFQWIX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.21, ALogP 3.58, HBA 6, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cnccn3)o2)cc1
InChIKey: YFFBGGSTRHCYDH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 17120 nM (pChEMBL 4.769999980926514)
Descriptors: MW 288.31, ALogP 2.96, HBA 6, HBD 0, PSA 64.7, QED 0.69