lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1Cc2ccccc2CN1C(=O)Nc1ccc(Cl)cn1
InChIKey: IUGUGRHPIJNBDF-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 7.252 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.95, ALogP 4.62, HBA 5, HBD 2, PSA 96.33, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ISVOAPUXDBEYPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.57, ALogP 3.25, HBA 9, HBD 1, PSA 88.77, QED 0.42
Compound (SMILES): O=C(NCCS(=O)(=O)Nc1ccc(-n2ccncc2=O)cc1)c1ccc(Cl)s1
InChIKey: YSWODTNWYVODPG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Protein construct 	Factor Xa purchased from R&D Systems- Source : Sf9 derived, Met1-Lys488, C-terminal 10-His tag 	Reconstituted purchased 25 ug to 100 ug/mL in 25 mM MES, 150 mM NaCl, 5 mM CalCl2, pH 6.0 	http://rndsystems.com/products/ACFP1063Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 10 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 55.17 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.92, ALogP 2.12, HBA 7, HBD 2, PSA 110.16, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: IVRVCMWFTIBONM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 495.46, ALogP 5.3, HBA 6, HBD 1, PSA 92.6, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1nc3cc(Cl)ccc3s1)CC2.Cl
InChIKey: CIEYQJXJQBPJAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by liquid scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.97, ALogP 5.35, HBA 5, HBD 0, PSA 34.59, QED 0.49
Compound (SMILES): Nc1ncnc2cc(CN3C(=O)CN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3C(=O)O)ccc12
InChIKey: SXJRFJQQWDUBFI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 4.565 nM (pChEMBL 8.34000015258789)
Descriptors: MW 532, ALogP 2.57, HBA 8, HBD 2, PSA 146.79, QED 0.4
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: NSASZAUFRUOUIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2CR (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 261.75, ALogP 3.74, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ISVOAPUXDBEYPJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.57, ALogP 3.25, HBA 9, HBD 1, PSA 88.77, QED 0.42
Compound (SMILES): O=C(NCCS(=O)(=O)Nc1ccc(-n2ccncc2=O)cc1)c1ccc(Cl)s1
InChIKey: YSWODTNWYVODPG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 37.93 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.92, ALogP 2.12, HBA 7, HBD 2, PSA 110.16, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: IVRVCMWFTIBONM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 495.46, ALogP 5.3, HBA 6, HBD 1, PSA 92.6, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1nc3cc(Cl)ccc3s1)CC2.Cl
InChIKey: CIEYQJXJQBPJAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.97, ALogP 5.35, HBA 5, HBD 0, PSA 34.59, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: NSASZAUFRUOUIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3R (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.75, ALogP 3.74, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ISVOAPUXDBEYPJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 3.25, HBA 9, HBD 1, PSA 88.77, QED 0.42
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: IVRVCMWFTIBONM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy resorufin as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.46, ALogP 5.3, HBA 6, HBD 1, PSA 92.6, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1nc3cc(Cl)ccc3s1)CC2.Cl
InChIKey: CIEYQJXJQBPJAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.97, ALogP 5.35, HBA 5, HBD 0, PSA 34.59, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: NSASZAUFRUOUIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 261.75, ALogP 3.74, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: IVRVCMWFTIBONM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.46, ALogP 5.3, HBA 6, HBD 1, PSA 92.6, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1nc3cc(Cl)ccc3s1)CC2.Cl
InChIKey: CIEYQJXJQBPJAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.97, ALogP 5.35, HBA 5, HBD 0, PSA 34.59, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by HTRF assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: NSASZAUFRUOUIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 261.75, ALogP 3.74, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1nc3cc(Cl)ccc3s1)CC2.Cl
InChIKey: CIEYQJXJQBPJAX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.97, ALogP 5.35, HBA 5, HBD 0, PSA 34.59, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human A549 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation by In-Cell-Western assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT-474 cells incubated for 140 mins by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MDA-MB-468 cells incubated for 2.5 hrs by Alexa Fluor 488 staining based fluorescence analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: AOTRIQLYUAFVSC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 461.57, ALogP 3.63, HBA 8, HBD 0, PSA 74.41, QED 0.39
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)nc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
InChIKey: ICRLCUMPFBTBRW-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.47, ALogP 3.72, HBA 7, HBD 3, PSA 114.51, QED 0.42
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: MAISCMHHSMCHBZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 490.41, ALogP 5.63, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]nc(C(N)=O)c34)n(-c3ccccc3)c(=O)c12
InChIKey: BYQDKHLXAMUVTA-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.48, ALogP 3.24, HBA 7, HBD 3, PSA 131.58, QED 0.39
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(C)OC(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: NVURUIMJTOVZJR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 4.17, HBA 9, HBD 1, PSA 102.24, QED 0.55
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3ccc(F)cc3)c(=O)c12
InChIKey: FBNJVYHPGBICGI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): O=C(COc1cccc2c1CCCN2)NCC(O)CN1CCc2ccccc2C1
InChIKey: AYVMXUKFWIEGJP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 395.5, ALogP 1.96, HBA 5, HBD 3, PSA 73.83, QED 0.67
Compound (SMILES): CCN(CC)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIKey: PBBVEJYBMVJMJF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 457.55, ALogP 5.79, HBA 5, HBD 2, PSA 70.15, QED 0.35
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C(=O)OC)ccc3o2)cc1
InChIKey: PQMJLPWTRFOANC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 621.65, ALogP 4.67, HBA 10, HBD 2, PSA 170.97, QED 0.22
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2cc(C)ccc2n1
InChIKey: ZAKBAQHYORKWNL-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 494.64, ALogP 5.44, HBA 6, HBD 3, PSA 82.18, QED 0.3
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCCC1
InChIKey: CMAZJTVAQOBBPV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.52, ALogP 3.45, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4ccccc34)n(-c3ccccc3)c(=O)c12
InChIKey: RULMFBNFMMHRPM-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 406.49, ALogP 5.42, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(NC(=O)CCCCNC(=N)N)cc3)C(=O)O)cccc12
InChIKey: NHTSPCQURYFKRF-BDYUSTAISA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 651.79, ALogP 2.46, HBA 7, HBD 6, PSA 198.02, QED 0.09
Compound (SMILES): COc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: LEVJITMIUUMAFY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.54, ALogP 4.94, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3cccc(F)c3)c(=O)c12
InChIKey: ZCGSFTXYADUZTH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.48, ALogP 3.6, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCN(c4ncccn4)CC3)nc2c1
InChIKey: CXCCXQJROQTCHJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 627.8, ALogP 5.52, HBA 9, HBD 2, PSA 102.41, QED 0.22
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@@H]2CC[C@H](NC(C)=O)C2)c1
InChIKey: FUMJKSZLZJFCAQ-ZBFHGGJFSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of recombinant human CDK3/cyclin E expressed in baculovirus infected Sf9 insect cells after 80 mins in presence of [33P]ATP by microbeta scintillation counting analysis
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.41, ALogP 3.14, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: BNRVXTZYQOBIKY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.97, ALogP 5.1, HBA 8, HBD 2, PSA 111.85, QED 0.34
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]c(O)nc34)n(-c3ccccc3)c(=O)c12
InChIKey: PLBICAZKZLHGFS-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 3.84, HBA 7, HBD 3, PSA 108.72, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C(=O)OC)ccc3o2)cc1
InChIKey: PQMJLPWTRFOANC-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 621.65, ALogP 4.67, HBA 10, HBD 2, PSA 170.97, QED 0.22
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4ccccc34)n(-c3ccccc3)c(=O)c12
InChIKey: RULMFBNFMMHRPM-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 5.42, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3cccc(F)c3)c(=O)c12
InChIKey: ZCGSFTXYADUZTH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.48, ALogP 3.6, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2cc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)ccc2s1
InChIKey: ZFCAGXMAVDMRAN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.68, ALogP 5.61, HBA 10, HBD 2, PSA 133.61, QED 0.27
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@@H]2CC[C@H](NC(C)=O)C2)c1
InChIKey: FUMJKSZLZJFCAQ-ZBFHGGJFSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human His/GST-tagged CDK2/Cyclin A expressed in baculovirus infected Sf9 cells using Histone H1 as substrate after 80 mins in presence of [33P]ATP by microbeta scintillation counting analysis
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.41, ALogP 3.14, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)nc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
InChIKey: ICRLCUMPFBTBRW-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.47, ALogP 3.72, HBA 7, HBD 3, PSA 114.51, QED 0.42
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: BNRVXTZYQOBIKY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 508.97, ALogP 5.1, HBA 8, HBD 2, PSA 111.85, QED 0.34
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]nc(C(N)=O)c34)n(-c3ccccc3)c(=O)c12
InChIKey: BYQDKHLXAMUVTA-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.48, ALogP 3.24, HBA 7, HBD 3, PSA 131.58, QED 0.39
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3ccc(F)cc3)c(=O)c12
InChIKey: FBNJVYHPGBICGI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]c(O)nc34)n(-c3ccccc3)c(=O)c12
InChIKey: PLBICAZKZLHGFS-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 3.84, HBA 7, HBD 3, PSA 108.72, QED 0.41
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIKey: VVVMBZVHNIYCQS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.04, ALogP 4.91, HBA 6, HBD 2, PSA 92.42, QED 0.37
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4ccccc34)n(-c3ccccc3)c(=O)c12
InChIKey: RULMFBNFMMHRPM-SFHVURJKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 5.42, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3cccc(F)c3)c(=O)c12
InChIKey: ZCGSFTXYADUZTH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.48, ALogP 3.6, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2cc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)ccc2s1
InChIKey: ZFCAGXMAVDMRAN-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 586.68, ALogP 5.61, HBA 10, HBD 2, PSA 133.61, QED 0.27
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@@H]2CC[C@H](NC(C)=O)C2)c1
InChIKey: FUMJKSZLZJFCAQ-ZBFHGGJFSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human CDK1/cyclin B expressed in baculovirus infected Sf9 insect cells after 80 mins in presence of [33P]ATP by microbeta scintillation counting analysis
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.41, ALogP 3.14, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIKey: VVVMBZVHNIYCQS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.04, ALogP 4.91, HBA 6, HBD 2, PSA 92.42, QED 0.37
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@@H]2CC[C@H](NC(C)=O)C2)c1
InChIKey: FUMJKSZLZJFCAQ-ZBFHGGJFSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using cdk7tide peptide as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.41, ALogP 3.14, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: LEVJITMIUUMAFY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.54, ALogP 4.94, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): CC[C@H](C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)[C@@H](C)O)cc1
InChIKey: LCBZOXVLGQUABM-AYMMHLMVSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)[C@H]2CCCN2)cc1
InChIKey: NRFNHEBMTNEUEI-CDNPAEQRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 380.53, ALogP 4.43, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cc3cc(C4CCN(CC5(C(F)(F)F)CC5)CC4)oc3cn2)CC1
InChIKey: NNDGZPGSUHTBHN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.56, ALogP 4.4, HBA 5, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C)(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1
InChIKey: XCGFWKLJULHLIX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 475.61, ALogP 4.17, HBA 6, HBD 0, PSA 92.95, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(CS(C)(=O)=O)cc4)ncc3o2)CC1
InChIKey: MUEMTLSRDHTLIU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 470.59, ALogP 5.15, HBA 6, HBD 0, PSA 89.71, QED 0.52
Compound (SMILES): CCc1cnc(N2CCC(c3cc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc4o3)CC2)nc1
InChIKey: HYKXKTJKJVPBLP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.57, ALogP 4.77, HBA 7, HBD 0, PSA 89.19, QED 0.41
Compound (SMILES): CC1(OC(=O)N2CCC(c3cc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc4o3)CC2)CC1
InChIKey: ADPGUJRLSZAKJG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.54, ALogP 4.91, HBA 6, HBD 0, PSA 89.71, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(NS(C)(=O)=O)cc4)ncc3o2)CC1
InChIKey: OEBMNRVIDFJNFT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.58, ALogP 4.98, HBA 6, HBD 1, PSA 101.74, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C#N)cc4F)ncc3o2)CC1
InChIKey: IGCNETPUQDKPDH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.47, ALogP 5.62, HBA 5, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C)(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1
InChIKey: ZCOVRALDKRKUNL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.59, ALogP 5.19, HBA 6, HBD 0, PSA 89.71, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccncc4)ncc3o2)CC1
InChIKey: FTKFYJYORZJTBV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.46, ALogP 5, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3C(C)C)nc1
InChIKey: NZSBFLDDHJCIGA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.49, ALogP 4.02, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3C(C)C)nc1
InChIKey: FABMVQLQGLGIOW-AWEZNQCLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 3.1, HBA 5, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): COCCn1ncc2c(-c3ccc(C)cn3)cc(C(=O)NCc3cnc(C)cn3)cc21
InChIKey: UOCBAYMOOQWGMJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.49, ALogP 3.08, HBA 7, HBD 1, PSA 94.82, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CCC(C)C)nc1
InChIKey: JYDDCTCHITXHNX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.54, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3CCC(C)C)nc1
InChIKey: HNBMXRXUZXPWRO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.54, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: MPNBZJLDZOIHAR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 448.53, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: RFDNTGJGXJPZQD-KRWDZBQOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.48, ALogP 3.57, HBA 5, HBD 2, PSA 80.04, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: ZGTPQWKCFJTKSE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.53, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CC(F)(F)F)nc1
InChIKey: BXVWDGLBZGTWFI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.43, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3CC(F)(F)F)nc1
InChIKey: AMMKRLXQCYUPAB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.43, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3-c2ccccc2)nc1
InChIKey: STJSWDOVKNKFNU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.5, ALogP 4.42, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3-c2ccccc2)nc1
InChIKey: SKYSBAMGUGFUJU-INIZCTEOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.46, ALogP 3.51, HBA 5, HBD 2, PSA 80.04, QED 0.55