lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-SFHVURJKSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: GNTSKAUZBDGNGK-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: ZSSHCAVAAPDLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(Cl)nc21
InChIKey: ZUVCFDIRJGFVPT-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-LJQANCHMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-IBGZPJMESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZWHTWAOLEGXRTP-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(NC(O)CCO)nc21
InChIKey: AJLCOLFEZAFAFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.32
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: FHDFIUFWMGMGTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIKey: FLJYQCQKUPDJCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: AUSJVHOZNUUITQ-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.44, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
InChIKey: WPSHDIROLRLHJR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Mixed non-competitive inhibition of Escherichia coli DXPS assessed as inhibition constant in presence of fixed concentration of pyruvate and varying concentration of GAP by Lineweaver-burk plot analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 253.69, ALogP 2.17, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-KRWDZBQOSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-SFHVURJKSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-LJQANCHMSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-IBGZPJMESA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIKey: FLJYQCQKUPDJCC-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
InChIKey: WPSHDIROLRLHJR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Haemophilus influenzae (strain 86-028NP)
UniProt: Q4QKG6
Assay: Inhibition of Haemophilus influenzae DXS
Measurement: Ki = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 253.69, ALogP 2.17, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
InChIKey: WPSHDIROLRLHJR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q38854
Assay: Inhibition of Arabidopsis thaliana N-terminal GST-tagged DXS expressed in Escherichia coli BL21 GOLD (DE) using glyceraldehydephosphate and pyruvate as substrate after 90 min by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 253.69, ALogP 2.17, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COP(=O)([O-])C(C)=O.[Na+]
InChIKey: CQZYKOIQTWFNAS-UHFFFAOYSA-M
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Pisum sativum
UniProt: P52902
Assay: Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 138.06, ALogP 0.36, HBA 3, HBD 1, PSA 63.6, QED 0.56
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: RIQWKUQUCYXBGU-IBGZPJMESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: CFVOEIRDSYTLGT-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: XLTANAWLDBYGFU-JSIWIKNZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 100 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC2CCCCC2)c1N=O
InChIKey: IRMQPTLEJRNDAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.4, ALogP 3.86, HBA 8, HBD 3, PSA 139.79, QED 0.62
Compound (SMILES): COc1cccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: ZCFVBSOSYPFZSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.4, ALogP 4.59, HBA 7, HBD 1, PSA 85.7, QED 0.74
Compound (SMILES): O=Nc1cnc(Nc2cccc(Br)c2)nc1OCC1CCCCC1
InChIKey: FQFKTZBCILZWPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.27, ALogP 5.34, HBA 6, HBD 1, PSA 76.47, QED 0.67
Compound (SMILES): CCOc1nc(Nc2ccc(OC)cc2)nc(N)c1C=O
InChIKey: YPKAMHZPLQOMLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 288.31, ALogP 2.02, HBA 7, HBD 2, PSA 99.36, QED 0.78
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCC2CCCCC2)n1
InChIKey: NZRXIIPDHJPCRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.29, ALogP 1.51, HBA 7, HBD 2, PSA 130.19, QED 0.62
Compound (SMILES): Brc1cccc(Nc2nccc(OCC3CCCCC3)n2)c1
InChIKey: GEOBJBMKIBCZBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 362.27, ALogP 4.94, HBA 4, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): Nc1nc(N)c(-c2ccco2)c(OCC2CCCCC2)n1
InChIKey: OHNHTBOWNRDJKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 288.35, ALogP 2.86, HBA 6, HBD 2, PSA 100.19, QED 0.9
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC2CCCCC2)c1C=O
InChIKey: FHEISJNRNNEUBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.41, ALogP 3.27, HBA 7, HBD 3, PSA 127.43, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N)c(C=O)c(OC(C)C)n2)cc1
InChIKey: OGUGOHRWQWHRDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.33, ALogP 2.41, HBA 7, HBD 2, PSA 99.36, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(N)c(/C=N/O)c(OCC3CCCCC3)n2)cc1
InChIKey: BIRAXQHWXBCQCT-SRZZPIQSSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.44, ALogP 3.58, HBA 8, HBD 3, PSA 114.88, QED 0.39
Compound (SMILES): N#CCc1ccc(Nc2nc(N)cc(OCC3CCCCC3)n2)cc1
InChIKey: ZLWFOTHUQITQJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.43, ALogP 3.83, HBA 6, HBD 2, PSA 96.85, QED 0.83
Compound (SMILES): Nc1nc(N)c(-c2cccs2)c(OCC2CCCCC2)n1
InChIKey: OFKPMGDHQHRJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 304.42, ALogP 3.33, HBA 6, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): N#Cc1c(N)nc(N)nc1OCC1CCCCC1
InChIKey: DSTHRLBIHAARPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 247.3, ALogP 1.47, HBA 6, HBD 2, PSA 110.84, QED 0.84
Compound (SMILES): COc1nc(N)nc(N)c1N=O
InChIKey: INJIHHQEVVGJOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 169.14, ALogP 0.05, HBA 7, HBD 2, PSA 116.48, QED 0.6
Compound (SMILES): O=Nc1cnc(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)nc1OCC1CCCCC1
InChIKey: XCBJCPRTHXKIAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.57, ALogP 4.03, HBA 9, HBD 2, PSA 131.87, QED 0.49
Compound (SMILES): O=Nc1cnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1OCC1CCCCC1
InChIKey: JKEKTNKQNJPFHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.57, ALogP 4.83, HBA 10, HBD 2, PSA 135.53, QED 0.42
Compound (SMILES): CC(C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O
InChIKey: HFTMAKGAOQSXPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.39, ALogP 1.05, HBA 8, HBD 3, PSA 150.29, QED 0.65
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: FLXKJXLZBWOYGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.4, ALogP 3.68, HBA 7, HBD 2, PSA 119.56, QED 0.73
Compound (SMILES): O=Nc1cnc(Nc2cccc(CO)c2)nc1OCC1CCCCC1
InChIKey: IRXXTCIJUUOCGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.4, ALogP 4.07, HBA 7, HBD 2, PSA 96.7, QED 0.74
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O
InChIKey: AHWMQFPWQLNDNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.36, ALogP 0.66, HBA 8, HBD 3, PSA 150.29, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: NQIYAEQYNSJUOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.56, ALogP 4.61, HBA 8, HBD 1, PSA 113.85, QED 0.53
Compound (SMILES): CC[C@@H](C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1C=O
InChIKey: OEHHKRVHXQAAQT-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 350.4, ALogP 1.86, HBA 7, HBD 2, PSA 124.27, QED 0.73
Compound (SMILES): N#CCc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: HSOAJSRVFMRIRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.43, ALogP 4.23, HBA 8, HBD 2, PSA 126.28, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1C=O
InChIKey: WYMXGRUKKZVBIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.48, ALogP 2.22, HBA 8, HBD 3, PSA 150.29, QED 0.59
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1N=O
InChIKey: KPQFNABLUHMRMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.35, ALogP 1.25, HBA 9, HBD 3, PSA 162.65, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1/C=N/O
InChIKey: JPMKZYFDSNDPCM-UFFVCSGVSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 420.5, ALogP 2.22, HBA 9, HBD 4, PSA 165.81, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: GPQIBYPHUDMSPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.52, ALogP 4.64, HBA 8, HBD 2, PSA 122.8, QED 0.56
Compound (SMILES): CSc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: IVRFZKIYEBJQSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.48, ALogP 4.88, HBA 8, HBD 2, PSA 102.49, QED 0.53
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: CIDXXRSLUUUBDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(O)C(O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: XGRKGHCNVDZQGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.33
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4cncnc4)c3)nc(Cl)nc21
InChIKey: SFIQNGXRRVFNJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(Cl)nc21
InChIKey: ZUVCFDIRJGFVPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: XLTANAWLDBYGFU-JSIWIKNZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 3 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: CFVOEIRDSYTLGT-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: GNTSKAUZBDGNGK-LJQANCHMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: ZSSHCAVAAPDLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(Cl)nc21
InChIKey: ZUVCFDIRJGFVPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZWHTWAOLEGXRTP-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(NC(O)CCO)nc21
InChIKey: AJLCOLFEZAFAFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.32
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: FHDFIUFWMGMGTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIKey: FLJYQCQKUPDJCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: GNTSKAUZBDGNGK-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: ZSSHCAVAAPDLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-LJQANCHMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-IBGZPJMESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZWHTWAOLEGXRTP-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(NC(O)CCO)nc21
InChIKey: AJLCOLFEZAFAFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.32
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: FHDFIUFWMGMGTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIKey: FLJYQCQKUPDJCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC2CCCCC2)c1N=O
InChIKey: IRMQPTLEJRNDAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.4, ALogP 3.86, HBA 8, HBD 3, PSA 139.79, QED 0.62
Compound (SMILES): COc1cccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: ZCFVBSOSYPFZSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.4, ALogP 4.59, HBA 7, HBD 1, PSA 85.7, QED 0.74
Compound (SMILES): O=Nc1cnc(Nc2cccc(Br)c2)nc1OCC1CCCCC1
InChIKey: FQFKTZBCILZWPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.27, ALogP 5.34, HBA 6, HBD 1, PSA 76.47, QED 0.67
Compound (SMILES): CCOc1nc(Nc2ccc(OC)cc2)nc(N)c1C=O
InChIKey: YPKAMHZPLQOMLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 288.31, ALogP 2.02, HBA 7, HBD 2, PSA 99.36, QED 0.78
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCC2CCCCC2)n1
InChIKey: NZRXIIPDHJPCRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.29, ALogP 1.51, HBA 7, HBD 2, PSA 130.19, QED 0.62
Compound (SMILES): Brc1cccc(Nc2nccc(OCC3CCCCC3)n2)c1
InChIKey: GEOBJBMKIBCZBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 362.27, ALogP 4.94, HBA 4, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): Nc1nc(N)c(-c2ccco2)c(OCC2CCCCC2)n1
InChIKey: OHNHTBOWNRDJKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 288.35, ALogP 2.86, HBA 6, HBD 2, PSA 100.19, QED 0.9
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC2CCCCC2)c1C=O
InChIKey: FHEISJNRNNEUBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.41, ALogP 3.27, HBA 7, HBD 3, PSA 127.43, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N)c(C=O)c(OC(C)C)n2)cc1
InChIKey: OGUGOHRWQWHRDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.33, ALogP 2.41, HBA 7, HBD 2, PSA 99.36, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(N)c(/C=N/O)c(OCC3CCCCC3)n2)cc1
InChIKey: BIRAXQHWXBCQCT-SRZZPIQSSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.44, ALogP 3.58, HBA 8, HBD 3, PSA 114.88, QED 0.39
Compound (SMILES): N#CCc1ccc(Nc2nc(N)cc(OCC3CCCCC3)n2)cc1
InChIKey: ZLWFOTHUQITQJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.43, ALogP 3.83, HBA 6, HBD 2, PSA 96.85, QED 0.83
Compound (SMILES): Nc1nc(N)c(-c2cccs2)c(OCC2CCCCC2)n1
InChIKey: OFKPMGDHQHRJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 304.42, ALogP 3.33, HBA 6, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): N#Cc1c(N)nc(N)nc1OCC1CCCCC1
InChIKey: DSTHRLBIHAARPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 247.3, ALogP 1.47, HBA 6, HBD 2, PSA 110.84, QED 0.84
Compound (SMILES): COc1nc(N)nc(N)c1N=O
InChIKey: INJIHHQEVVGJOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 169.14, ALogP 0.05, HBA 7, HBD 2, PSA 116.48, QED 0.6
Compound (SMILES): O=Nc1cnc(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)nc1OCC1CCCCC1
InChIKey: XCBJCPRTHXKIAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.57, ALogP 4.03, HBA 9, HBD 2, PSA 131.87, QED 0.49