lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) incubated for 5 mins prior to ATP addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal FLAG-tagged ASK1 (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) incubated for 5 mins prior to ATP addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 5 mins prior to ATP addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) incubated for 5 mins prior to ATP addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of N-terminal GST-fused MEK1 (unknown origin) incubated for 5 mins prior to [gamma-33P]ATP addition measured after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal His6x-tagged aurora-B (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) incubated for 5 mins prior to ATP addition measured after 20 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYNA (unknown origin) incubated for 5 mins prior to ATP addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 5 mins prior to ATP addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) incubated for 5 mins prior to ATP addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYNB (unknown origin) incubated for 5 mins prior to ATP addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal FLAG-tagged p38alpha (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of N-terminal FLAG-tagged MEK5 (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type N-terminal FLAG-tagged B-raf (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 cytoplasmic domain (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD-tagged EGFR cytoplasmic domain (669 to 1210) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminal DYKDDDD-tagged HER2 cytoplasmic domain (676 to 1255) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NCC(C)(C)O)nc21
InChIKey: BGOFMMCRAMGKAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: FKSQALHWIWYQJQ-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 418.93, ALogP 3.95, HBA 8, HBD 4, PSA 108.12, QED 0.44
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(F)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: IJWWOTCVYMBYJL-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.47, ALogP 3.44, HBA 8, HBD 4, PSA 108.12, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cc(F)ccc2O)c2ncn(C(C)C)c2n1
InChIKey: MKNHQUCYYAXXMU-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.45, ALogP 3.05, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
InChIKey: DCHDOYXSTZNERE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.47, ALogP 2.78, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCCC(C)(C)O)nc21
InChIKey: DDRXYGOUYIHOPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.5, ALogP 3.17, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CC(C)[C@H](Nc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: PKDDEKWAXOEWTM-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.55, ALogP 3.81, HBA 8, HBD 4, PSA 113.91, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCC(C)(C)O)nc21
InChIKey: IXTWXNBAVMLHDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.48, ALogP 3.3, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)CNc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: TVPWWXIFYWANPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.46, ALogP 3.79, HBA 7, HBD 3, PSA 87.89, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2O)s1
InChIKey: XGOGJKVSHQHTDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.38, ALogP 3.31, HBA 9, HBD 3, PSA 126.1, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: OTPFZAVDWPCJLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.47, ALogP 2.34, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2O)s1
InChIKey: HVCCBYPTQRNASA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.47, ALogP 2.05, HBA 9, HBD 4, PSA 143.12, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIKey: GAIOPWBQKZMUNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.46, ALogP 2.48, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-WUPIGMTISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: PFLHNAZOCYGRKD-MUOXCXKASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 201.22, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): CCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: MBFMRYYSPHMVLY-SXEDSFTMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 215.25, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-ORZQYIQISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)s1
InChIKey: ZOLPUEOXQAILTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.91, ALogP 2.99, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)s1
InChIKey: LVJZZDNNQXAXPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.49, ALogP 2.65, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1sc(NC)nc1C
InChIKey: IMJBYEMGFQYCFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.52, ALogP 2.9, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: BGPUFSMDGGQOIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 448.56, ALogP 3.23, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C#N)s1
InChIKey: HMCJMBDXHYZRRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.52, ALogP 2.98, HBA 9, HBD 3, PSA 101.79, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C#N)s1
InChIKey: CLHJUHZESGJESB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.56, ALogP 3.23, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C#N)s1
InChIKey: WMMICHSZLWUPOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.52, ALogP 2.98, HBA 9, HBD 3, PSA 101.79, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C#N)s1
InChIKey: BCKLVLDQAAHMQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.53, ALogP 4.56, HBA 8, HBD 2, PSA 89.76, QED 0.64
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1
InChIKey: MCFCYLCLAYXQIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.54, ALogP 3.5, HBA 8, HBD 2, PSA 86.28, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)s1
InChIKey: CKIFWVSQRJHDKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.5, ALogP 3.24, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2F)s1
InChIKey: HXZXJLLRGFULES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.48, ALogP 3.67, HBA 8, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2Cl)s1
InChIKey: YZRRSIPTHDIILM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.95, ALogP 3.76, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2F)s1
InChIKey: ZHXQLMCSTVATST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.53, ALogP 3.63, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: DZHBFQMOLIUZMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.58, ALogP 3.62, HBA 9, HBD 2, PSA 110.07, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: BTDMLZGYAGONHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.54, ALogP 3.49, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: ZTSNAFZQMAUJCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.38, ALogP 4.4, HBA 8, HBD 2, PSA 105.87, QED 0.46
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: JCPWXGQBEYYLTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: JDGZTYYDQGRYGF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: LTPKYPDZFVTFOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.46, ALogP 3.14, HBA 8, HBD 3, PSA 122.89, QED 0.53
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: BXMBIVXDTXURDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.44, ALogP 3.05, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: FPHITTVVVWKENE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.44, ALogP 3.05, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: BWONSNVPSAEXDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: CDKRFBBXZQUTDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: ASUFRYKYWHJUIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.51, ALogP 2.91, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: GAFYDJGFHJBXQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.51, ALogP 2.91, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: PHDVEAVKGNZPQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 421.57, ALogP 4.06, HBA 8, HBD 3, PSA 78, QED 0.55
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
InChIKey: CKBQQVRNWKMAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.94, ALogP 4.09, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(N)CC3)nc21
InChIKey: HZNHFNRGJQRTTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.96, ALogP 4.06, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1
InChIKey: VBYLRWCIAPQRFW-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.45
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: FKSQALHWIWYQJQ-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 418.93, ALogP 3.95, HBA 8, HBD 4, PSA 108.12, QED 0.44
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(F)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: IJWWOTCVYMBYJL-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 402.47, ALogP 3.44, HBA 8, HBD 4, PSA 108.12, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
InChIKey: DCHDOYXSTZNERE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.47, ALogP 2.78, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CC(C)[C@H](Nc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: PKDDEKWAXOEWTM-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.55, ALogP 3.81, HBA 8, HBD 4, PSA 113.91, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2O)s1
InChIKey: XGOGJKVSHQHTDQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 358.38, ALogP 3.31, HBA 9, HBD 3, PSA 126.1, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: OTPFZAVDWPCJLJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.47, ALogP 2.34, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2O)s1
InChIKey: HVCCBYPTQRNASA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.47, ALogP 2.05, HBA 9, HBD 4, PSA 143.12, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIKey: GAIOPWBQKZMUNO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.46, ALogP 2.48, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-WUPIGMTISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: PFLHNAZOCYGRKD-MUOXCXKASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 201.22, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): CCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: MBFMRYYSPHMVLY-SXEDSFTMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 215.25, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-ORZQYIQISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)s1
InChIKey: ZOLPUEOXQAILTM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.91, ALogP 2.99, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)s1
InChIKey: LVJZZDNNQXAXPX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.49, ALogP 2.65, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1sc(NC)nc1C
InChIKey: IMJBYEMGFQYCFQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.52, ALogP 2.9, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: BGPUFSMDGGQOIE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.56, ALogP 3.23, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C#N)s1
InChIKey: HMCJMBDXHYZRRL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.52, ALogP 2.98, HBA 9, HBD 3, PSA 101.79, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C#N)s1
InChIKey: CLHJUHZESGJESB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.56, ALogP 3.23, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C#N)s1
InChIKey: WMMICHSZLWUPOT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.52, ALogP 2.98, HBA 9, HBD 3, PSA 101.79, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C#N)s1
InChIKey: BCKLVLDQAAHMQR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.53, ALogP 4.56, HBA 8, HBD 2, PSA 89.76, QED 0.64
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1
InChIKey: MCFCYLCLAYXQIZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.54, ALogP 3.5, HBA 8, HBD 2, PSA 86.28, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)s1
InChIKey: CKIFWVSQRJHDKI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.5, ALogP 3.24, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2F)s1
InChIKey: HXZXJLLRGFULES-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.48, ALogP 3.67, HBA 8, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2Cl)s1
InChIKey: YZRRSIPTHDIILM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.95, ALogP 3.76, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2F)s1
InChIKey: ZHXQLMCSTVATST-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.53, ALogP 3.63, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: DZHBFQMOLIUZMP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.58, ALogP 3.62, HBA 9, HBD 2, PSA 110.07, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: BTDMLZGYAGONHW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.54, ALogP 3.49, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: ZTSNAFZQMAUJCQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 410.38, ALogP 4.4, HBA 8, HBD 2, PSA 105.87, QED 0.46
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: JCPWXGQBEYYLTQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: JDGZTYYDQGRYGF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: LTPKYPDZFVTFOH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.46, ALogP 3.14, HBA 8, HBD 3, PSA 122.89, QED 0.53
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: BXMBIVXDTXURDF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.44, ALogP 3.05, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: FPHITTVVVWKENE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.44, ALogP 3.05, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: BWONSNVPSAEXDY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: CDKRFBBXZQUTDX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: ASUFRYKYWHJUIO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.51, ALogP 2.91, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: GAFYDJGFHJBXQQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.51, ALogP 2.91, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: PHDVEAVKGNZPQH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.57, ALogP 4.06, HBA 8, HBD 3, PSA 78, QED 0.55
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)cn1
InChIKey: WVFYKPHMSAZPQO-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 369.43, ALogP 1.84, HBA 7, HBD 2, PSA 105.92, QED 0.73
Compound (SMILES): O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nc[nH]n4)cc3)cnc2N1
InChIKey: MLNSAGOBCFMEKI-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.46, ALogP 2.5, HBA 7, HBD 2, PSA 108.92, QED 0.67
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CCC1CCOCC1
InChIKey: FFGUSRSMWFYKGK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.44, ALogP 2.39, HBA 7, HBD 2, PSA 114.37, QED 0.54
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
InChIKey: CKBQQVRNWKMAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.94, ALogP 4.09, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(N)CC3)nc21
InChIKey: HZNHFNRGJQRTTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.96, ALogP 4.06, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIKey: GAIOPWBQKZMUNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.46, ALogP 2.48, HBA 8, HBD 3, PSA 122.89, QED 0.61