lovingscience/chembl-v37-raw-activities huggingface dataset:
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 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 4485 nM (pChEMBL 5.349999904632568)
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 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
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/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 29900 nM (pChEMBL 4.519999980926514)
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/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
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/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc21
InChIKey: WDCRWMNKRWOGOP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 418.2, ALogP 2.13, HBA 6, HBD 1, PSA 82.05, QED 0.31
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)s1
InChIKey: ZOLPUEOXQAILTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.52, ALogP 2.9, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CCCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1sc(NC)nc1C
InChIKey: METVKPPIUTYYDQ-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 418.55, ALogP 3.29, HBA 8, HBD 3, PSA 122.89, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: BGPUFSMDGGQOIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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): CNc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: BWONSNVPSAEXDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: ASUFRYKYWHJUIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: GAFYDJGFHJBXQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.57, ALogP 4.06, HBA 8, HBD 3, PSA 78, QED 0.55
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)CC(=O)N3)cn1
InChIKey: UWUPKVZQISLSSA-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
InChIKey: CKBQQVRNWKMAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.45
Compound (SMILES): Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccncc3)cc12
InChIKey: GSQMITXEUGIGFD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.31, ALogP 1.8, HBA 6, HBD 0, PSA 79.25, QED 0.43
Compound (SMILES): CCCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1sc(NC)nc1C
InChIKey: METVKPPIUTYYDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.29, HBA 8, HBD 3, PSA 122.89, QED 0.54
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: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
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: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.44, ALogP 2.39, HBA 7, HBD 2, PSA 114.37, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2O)s1
InChIKey: XGOGJKVSHQHTDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.46, ALogP 2.48, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc21
InChIKey: WDCRWMNKRWOGOP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 418.2, ALogP 2.13, HBA 6, HBD 1, PSA 82.05, QED 0.31
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)s1
InChIKey: ZOLPUEOXQAILTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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): CNc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: BWONSNVPSAEXDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: ASUFRYKYWHJUIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A 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(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: GAFYDJGFHJBXQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.57, ALogP 4.06, HBA 8, HBD 3, PSA 78, QED 0.55
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)CC(=O)N3)cn1
InChIKey: UWUPKVZQISLSSA-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
InChIKey: WORSVFBVUCBRIP-VNQPRFMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.5, ALogP 1.73, HBA 6, HBD 4, PSA 129.65, QED 0.36
Compound (SMILES): O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIKey: ZIXNZOBDFKSQTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.22, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: HQBZLVPZOGIAIQ-SDDDUWNISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Competition Binding Assay: Competition binding experiments were conducted by incubating membrane protein to equilibrium in triplicate in the presence of a fixed concentration of radioligand and increasing concentrations of test compound for evaluation of binding to KOR or single concentration (10 μM) of test compound for evaluation of binding to MOR in 101 μL final volume. Reaction in 50 mM Tris-HCl (pH 7.5), 5 mM MgCl2, 0.05% BSA at room temperature for 1 h with shaking. Following incubations, the membranes were rapidly filtered through GF/B filter plate (presoaked with 0.5% polyethyleneimine), washed five times with cold 50 mM Tris-HCl, pH 7.5, and the bound radioactivity was then measured by liquid scintillation counting. Non-specific binding was measured in the presence of excess ligand; this value was subtracted from the total binding to yield the specific binding at each test concentration.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Cl.Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: UUADYKVKJIMIPA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbetaII using myelin basic protein as substrate incubated for 60 mins in presence of 33p-ATP and ATP by microbeta scintillation counter analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O
InChIKey: ZFKXDVMHNXPEIY-PEZBNFGJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL expressed in Saccharomyces cerevisiae
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.39, ALogP 4.49, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.31, ALogP -1.14, HBA 10, HBD 1, PSA 142.99, QED 0.5
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.Cl
InChIKey: JMHYCBFEEFHTMK-IIUXMCBISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human H1 Na+ channel expressed in HEK cells by patch clamp method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-SSDOTTSWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2A-adrenoceptor expressed in HEK293 cell membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: ZMKGDQSIRSGUDJ-VSROPUKISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro binding affinity against cyclophilin A by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1216.66
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GTS-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity using L-dopachrome methyl ester as substrate measured for 20 secs
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.37, ALogP 2.53, HBA 6, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DMEPDNFRHUGNPT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.55, ALogP 4.12, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12
InChIKey: SNUDIPVBUUXCDG-QHSBEEBCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 497.64, ALogP 1.67, HBA 10, HBD 1, PSA 108.74, QED 0.33
Compound (SMILES): NC(=S)NS(=O)(=O)c1ccc(N)cc1
InChIKey: UEMLYRZWLVXWRU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 231.3, ALogP -0.21, HBA 4, HBD 3, PSA 98.21, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.[Na+]
InChIKey: ZAIFANJZUGNYCK-UHFFFAOYSA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using suc-Ala-Pro-Ala-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45