lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b SETD8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b SETDB1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b SUV39H2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase KMT5C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y97
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b SUV420H2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 nsp14 assessed as inhibition constant
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha 2C adrenergic receptor (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 mAChR receptor (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 nicotinic acetylcholine receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Inhibition of nAChR alpha1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: NNMRZPOMVQNXMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.59, ALogP 3.02, HBA 9, HBD 2, PSA 109.34, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: HAOOVLDCSQZODX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1
InChIKey: ANZDEYYSOIFTCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2F)s1
InChIKey: AFCWHBYSCXCKFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.56, ALogP 3.66, HBA 8, HBD 3, PSA 95.07, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
InChIKey: NGIUJEJHSLLBCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483, ALogP 3.61, HBA 9, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: ROGLCZFAMZYZJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.56, ALogP 2.95, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: APNXOACTQOYOLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.57, ALogP 2.87, HBA 9, HBD 2, PSA 127.14, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1
InChIKey: BVPOKPFALSNQSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.5, ALogP 3.17, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: YKBWHMMFNLYZNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.61, ALogP 2.5, HBA 10, HBD 2, PSA 127.14, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1
InChIKey: JADZIABDRVBRMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 478.58, ALogP 3.16, HBA 9, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: AFYLTDZJAWPVBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1
InChIKey: CGBFAYLLULJFBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.54, ALogP 2.76, HBA 9, HBD 3, PSA 118.13, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2C#N)s1
InChIKey: AZPRRIBSKMOFDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.56, ALogP 2.49, HBA 10, HBD 3, PSA 141.92, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1
InChIKey: WVRPZYQKQWOMIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.49, ALogP 2.97, HBA 9, HBD 2, PSA 120.66, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIKey: LRPFDZCHJQTXPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.5, ALogP 3.13, HBA 8, HBD 2, PSA 83.2, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1
InChIKey: DLENXRXJIRCJJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 427.51, ALogP 3.04, HBA 8, HBD 2, PSA 100.27, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2F)s1
InChIKey: PJIPYWGIYRUKIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 413.53, ALogP 3.58, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: BQLLLVDIZXOQJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.43, ALogP 2.02, HBA 8, HBD 3, PSA 136.88, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: NNMRZPOMVQNXMS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.59, ALogP 3.02, HBA 9, HBD 2, PSA 109.34, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: HAOOVLDCSQZODX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1
InChIKey: ANZDEYYSOIFTCU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2F)s1
InChIKey: AFCWHBYSCXCKFL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.56, ALogP 3.66, HBA 8, HBD 3, PSA 95.07, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
InChIKey: NGIUJEJHSLLBCD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483, ALogP 3.61, HBA 9, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: ROGLCZFAMZYZJO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.56, ALogP 2.95, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: APNXOACTQOYOLQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 476.57, ALogP 2.87, HBA 9, HBD 2, PSA 127.14, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1
InChIKey: BVPOKPFALSNQSI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 410.5, ALogP 3.17, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: YKBWHMMFNLYZNJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 484.61, ALogP 2.5, HBA 10, HBD 2, PSA 127.14, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1
InChIKey: JADZIABDRVBRMR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.58, ALogP 3.16, HBA 9, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: AFYLTDZJAWPVBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1
InChIKey: CGBFAYLLULJFBW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.54, ALogP 2.76, HBA 9, HBD 3, PSA 118.13, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2C#N)s1
InChIKey: AZPRRIBSKMOFDL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.56, ALogP 2.49, HBA 10, HBD 3, PSA 141.92, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1
InChIKey: WVRPZYQKQWOMIH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 400.49, ALogP 2.97, HBA 9, HBD 2, PSA 120.66, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIKey: LRPFDZCHJQTXPT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.5, ALogP 3.13, HBA 8, HBD 2, PSA 83.2, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1
InChIKey: DLENXRXJIRCJJB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 427.51, ALogP 3.04, HBA 8, HBD 2, PSA 100.27, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2F)s1
InChIKey: PJIPYWGIYRUKIG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.53, ALogP 3.58, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: BQLLLVDIZXOQJD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.43, ALogP 2.02, HBA 8, HBD 3, PSA 136.88, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: NNMRZPOMVQNXMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.59, ALogP 3.02, HBA 9, HBD 2, PSA 109.34, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: HAOOVLDCSQZODX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1
InChIKey: ANZDEYYSOIFTCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2F)s1
InChIKey: AFCWHBYSCXCKFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.56, ALogP 3.66, HBA 8, HBD 3, PSA 95.07, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
InChIKey: NGIUJEJHSLLBCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483, ALogP 3.61, HBA 9, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: ROGLCZFAMZYZJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 448.56, ALogP 2.95, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: APNXOACTQOYOLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.57, ALogP 2.87, HBA 9, HBD 2, PSA 127.14, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1
InChIKey: BVPOKPFALSNQSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.5, ALogP 3.17, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: YKBWHMMFNLYZNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.61, ALogP 2.5, HBA 10, HBD 2, PSA 127.14, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1
InChIKey: JADZIABDRVBRMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 478.58, ALogP 3.16, HBA 9, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: AFYLTDZJAWPVBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1
InChIKey: CGBFAYLLULJFBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 452.54, ALogP 2.76, HBA 9, HBD 3, PSA 118.13, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2C#N)s1
InChIKey: AZPRRIBSKMOFDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.56, ALogP 2.49, HBA 10, HBD 3, PSA 141.92, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1
InChIKey: WVRPZYQKQWOMIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.49, ALogP 2.97, HBA 9, HBD 2, PSA 120.66, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIKey: LRPFDZCHJQTXPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.5, ALogP 3.13, HBA 8, HBD 2, PSA 83.2, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1
InChIKey: DLENXRXJIRCJJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 427.51, ALogP 3.04, HBA 8, HBD 2, PSA 100.27, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2F)s1
InChIKey: PJIPYWGIYRUKIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.53, ALogP 3.58, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: BQLLLVDIZXOQJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.43, ALogP 2.02, HBA 8, HBD 3, PSA 136.88, QED 0.63
Compound (SMILES): c1nc(Nc2ccc3c(c2)OCO3)c2oc3cc(-c4ccc5c(c4)OCO5)cnc3c2n1
InChIKey: NBOUXBZDSSMIHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.39, ALogP 4.64, HBA 9, HBD 1, PSA 100.76, QED 0.44
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3cccc(Cl)c3)cnc12
InChIKey: HVFHRTRYKXOGOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.72, ALogP 3.67, HBA 5, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc(Cl)c(Cl)c3)cnc12
InChIKey: ISLHTOJVXQNZQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.16, ALogP 4.33, HBA 5, HBD 1, PSA 77.83, QED 0.56
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc(Cl)cc3Cl)cnc12
InChIKey: DXMSZKBTTLFUPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.16, ALogP 4.33, HBA 5, HBD 1, PSA 77.83, QED 0.56
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc4c(c3)OCO4)cnc12
InChIKey: HQULADLZWVATRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 2.75, HBA 7, HBD 1, PSA 96.29, QED 0.58
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: RCEZSTMDQFZIQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.38, ALogP 4.91, HBA 7, HBD 1, PSA 82.3, QED 0.47
Compound (SMILES): Cc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: SKAAMSMOOGBGIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.41, ALogP 5.22, HBA 7, HBD 1, PSA 82.3, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: DROUVFVCGSNJQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.41, ALogP 4.92, HBA 8, HBD 1, PSA 91.53, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1OC
InChIKey: WDFPDVICWVNEAB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.43, ALogP 4.93, HBA 9, HBD 1, PSA 100.76, QED 0.41
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc(OC)c1OC
InChIKey: KNCRTKWVNDTSAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.46, ALogP 4.94, HBA 10, HBD 1, PSA 109.99, QED 0.36
Compound (SMILES): Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl
InChIKey: JHNUAHPNYBPKRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.27, ALogP 6.22, HBA 7, HBD 1, PSA 82.3, QED 0.35
Compound (SMILES): Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: QUIXAKZSDUMLNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.82, ALogP 5.56, HBA 7, HBD 1, PSA 82.3, QED 0.41
Compound (SMILES): Fc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl
InChIKey: FQHACLIKJJSGQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.81, ALogP 5.7, HBA 7, HBD 1, PSA 82.3, QED 0.39
Compound (SMILES): Nc1ncnc2c1oc1cccnc12
InChIKey: ACPUEMDAPYRCHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.17, ALogP 1.35, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2cccnc23)cc1
InChIKey: AUPCTUFJWYEZTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1
InChIKey: NCAXFOHPMLHMAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 3.52, HBA 6, HBD 1, PSA 73.07, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1OC
InChIKey: HEUUYJGXZVWZFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.53, HBA 7, HBD 1, PSA 82.3, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1
InChIKey: RWISUCICAIBEFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.53, HBA 7, HBD 1, PSA 82.3, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1OC
InChIKey: GGNAPQLKQZZUNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.35, ALogP 3.54, HBA 8, HBD 1, PSA 91.53, QED 0.58
Compound (SMILES): c1cnc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: RNAVFSSNSIBHIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 3.24, HBA 7, HBD 1, PSA 82.3, QED 0.61
Compound (SMILES): C1=COc2cc(Nc3ncnc4c3oc3cccnc34)ccc2O1
InChIKey: JUTFSJNEJZYLHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.29, ALogP 3.76, HBA 7, HBD 1, PSA 82.3, QED 0.6
Compound (SMILES): Fc1ccc(Nc2ncnc3c2oc2cccnc23)cc1Cl
InChIKey: FUCHWFROPUIOES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.71, ALogP 4.31, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1oc1cccnc12
InChIKey: HQVVJCYENIUQMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.16, ALogP 4.42, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccccc3)cnc12
InChIKey: AXBFBUSUZLPFJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.02, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIKey: SCYSWVLGXZGAAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.33, HBA 5, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIKey: PAVSAONPGZLBHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 3.03, HBA 6, HBD 1, PSA 87.06, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: NNMRZPOMVQNXMS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.59, ALogP 3.02, HBA 9, HBD 2, PSA 109.34, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: HAOOVLDCSQZODX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1
InChIKey: ANZDEYYSOIFTCU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2F)s1
InChIKey: AFCWHBYSCXCKFL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.56, ALogP 3.66, HBA 8, HBD 3, PSA 95.07, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
InChIKey: NGIUJEJHSLLBCD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 483, ALogP 3.61, HBA 9, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: ROGLCZFAMZYZJO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.56, ALogP 2.95, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: APNXOACTQOYOLQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.57, ALogP 2.87, HBA 9, HBD 2, PSA 127.14, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1
InChIKey: BVPOKPFALSNQSI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.5, ALogP 3.17, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: YKBWHMMFNLYZNJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 484.61, ALogP 2.5, HBA 10, HBD 2, PSA 127.14, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1
InChIKey: JADZIABDRVBRMR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.58, ALogP 3.16, HBA 9, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: AFYLTDZJAWPVBM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1
InChIKey: CGBFAYLLULJFBW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.54, ALogP 2.76, HBA 9, HBD 3, PSA 118.13, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2C#N)s1
InChIKey: AZPRRIBSKMOFDL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.56, ALogP 2.49, HBA 10, HBD 3, PSA 141.92, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1
InChIKey: WVRPZYQKQWOMIH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.49, ALogP 2.97, HBA 9, HBD 2, PSA 120.66, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIKey: LRPFDZCHJQTXPT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.5, ALogP 3.13, HBA 8, HBD 2, PSA 83.2, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1
InChIKey: DLENXRXJIRCJJB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.51, ALogP 3.04, HBA 8, HBD 2, PSA 100.27, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2F)s1
InChIKey: PJIPYWGIYRUKIG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.53, ALogP 3.58, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: BQLLLVDIZXOQJD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.43, ALogP 2.02, HBA 8, HBD 3, PSA 136.88, QED 0.63
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)c(F)c1F
InChIKey: REUSLHRPQIDTIG-PGRDOPGGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.96, ALogP 5.87, HBA 4, HBD 1, PSA 50.16, QED 0.38