lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc(Cl)s1
InChIKey: VEZBOQCTMXVJAG-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to nicotinic acetylcholine receptor alpha4-beta2 from rat cerebral cortex
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.8, ALogP 2.82, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O
InChIKey: XRYANSHQGSXETP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccccc2)[C@H]1C(=O)O
InChIKey: SZUBJWFYDNLJEC-VHSXEESVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.26, ALogP -0.36, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TZKJHTCXJGVDCI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.36, ALogP 1.31, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: ZRRVSALMQDOQAX-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.74, ALogP 1.96, HBA 6, HBD 1, PSA 80.87, QED 0.6
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccccc2)nc1
InChIKey: YJFYNYHEHYBROJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity for rat Nicotinic acetylcholine receptor alpha2-beta4
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.39, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC1CNCC2C1
InChIKey: IJGXBJUJDSODSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: XVSUOCNNMBYUKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.49, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1
InChIKey: CRHANWDVZFVLRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 389.5, ALogP 4.64, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccccc2)[C@H]1C(=O)O
InChIKey: KUBGBPOSXKHQAN-VFZNBBLXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.3, ALogP 0.04, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: GOTATFFBYNVNIS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 328.32, ALogP 0.79, HBA 4, HBD 3, PSA 106.94, QED 0.77
Compound (SMILES): O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: NVDOAEUQMOJQDI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.42, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIKey: HRIUAKLNJFGFHN-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.3, ALogP 2.17, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccc4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: VVUAQPXBYDYTDF-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc21
InChIKey: DZCXTGRGGXYURS-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.36, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)O
InChIKey: FEKWQQSAYWVIBW-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 372.35, ALogP 1.44, HBA 4, HBD 3, PSA 106.94, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-QZTJIDSGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2ccccc2-3)[C@H]1C(=O)O
InChIKey: PJJUPJRHTRONSU-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.4, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: UYAJXUWXGJUCAT-AAAWEMBMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.36, ALogP 1.19, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3Br)cc2)[C@H]1C(=O)O
InChIKey: VIAYYCHNLYHTSB-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.26, ALogP 2.07, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@H]1NCCN(Cc2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: HMWHYVPVLJQNRD-RBUKOAKNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 3, PSA 89.87, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O
InChIKey: XRYANSHQGSXETP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccccc2)[C@H]1C(=O)O
InChIKey: SZUBJWFYDNLJEC-VHSXEESVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.26, ALogP -0.36, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TZKJHTCXJGVDCI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.36, ALogP 1.31, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: ZRRVSALMQDOQAX-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 342.74, ALogP 1.96, HBA 6, HBD 1, PSA 80.87, QED 0.6
Compound (SMILES): CCc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: KPLNDKPZUNFKAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 432.57, ALogP 3.93, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)cc3)ncc12
InChIKey: BCKQYJBXCPJBCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.5, HBA 7, HBD 2, PSA 89.07, QED 0.69
Compound (SMILES): O=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: IZCQBCIFVPXHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.49, ALogP 4.08, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: NWFSVKZROQXYRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.56, ALogP 3.63, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: QTLFLVQRLMPSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.07, HBA 8, HBD 3, PSA 112.38, QED 0.55
Compound (SMILES): Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MSXZBEHSDIOJQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: XVSUOCNNMBYUKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.49, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12
InChIKey: ARWTTWBSMVHBPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.57, ALogP 3.07, HBA 8, HBD 2, PSA 86.52, QED 0.6
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIKey: LRSMFTYPNCRAQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.8, HBA 7, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNC(C)(C)C4)cc3)ncc12
InChIKey: KQCSRBKMYHPKNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): Cc1cc(=O)n(CCC(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: ILTCQQALVHGRIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 3.3, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1
InChIKey: CRHANWDVZFVLRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.5, ALogP 4.64, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)C4)cc3)ncc12
InChIKey: FSADLTOIDQVCAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.53, HBA 7, HBD 2, PSA 83.28, QED 0.69
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)ncc12
InChIKey: GTRFRQNGOFKNHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.61, ALogP 4.95, HBA 7, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: HWESTUDJJGQKRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): Cc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: BTIKBNRXWBVMSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.68, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)ncc12
InChIKey: PWFVULRAVFRDIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.53, ALogP 3.24, HBA 7, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: NTQUCCVMCHSPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.41, ALogP 4.13, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): CCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: FXFIUDXEHWHQFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.62, HBA 7, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: JAZAOFQFCQAIQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 3.51, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: HZOZAACTWWLDQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.48, ALogP 3.49, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
InChIKey: SVFQDNKISYLUSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.64, ALogP 5.02, HBA 8, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCNCC4)cc3)ncc12
InChIKey: VZYHIKNKRDXRLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.76, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MCTQZILVMGKIKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.48, ALogP 2.83, HBA 7, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: UGPPBMDIMQEVBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.55, ALogP 3.15, HBA 9, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12
InChIKey: NBQXGCYGWSWENM-HDICACEKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): COC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: MCUJLMXLVVYABG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.1, ALogP 5.4, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CCCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: CZWPQBKQWPIDLE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.15, ALogP 6.18, HBA 4, HBD 0, PSA 44.12, QED 0.43
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCCC4)cc3)ncc12
InChIKey: RMNWLVFFWRBNQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.53, ALogP 4.95, HBA 6, HBD 1, PSA 63.05, QED 0.67
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)ncc12
InChIKey: XZYIYZYWEWKEQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(C)cc2)n1
InChIKey: HRCGALIBZZWWEE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 306.37, ALogP 4.02, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(N)cc2)n1
InChIKey: CTWMONZOQPBQSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.24, ALogP 4.61, HBA 5, HBD 1, PSA 70.14, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: WWDOVXBGLHLBKB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.74, ALogP 5.98, HBA 3, HBD 0, PSA 38.13, QED 0.51
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(I)cc2)n1
InChIKey: XMPGJQRGABEVNV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.12, ALogP 5.63, HBA 4, HBD 0, PSA 44.12, QED 0.35
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: QHFZEXZBGBLPFZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.67, ALogP 5.68, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccccc2)n1
InChIKey: ZOPGLRUIVLIYDQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.23, ALogP 5.02, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: ZRAQCZQQYYPGNQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.34, ALogP 3.72, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: SFFXXTXYSRSGGB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.23, ALogP 5.02, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIKey: KDSSJBBYZLOXLQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.32, ALogP 3.99, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: RISASGPFGUVXIG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.23, ALogP 4.93, HBA 6, HBD 0, PSA 87.26, QED 0.34
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: ZXNGHKGWIDGULE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.12, ALogP 5.79, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(OC)cc2)n1
InChIKey: WFSJMYBJTKWATP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.36, ALogP 3.72, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(-c2cccc(Cl)c2)c(-c2ccccc2)n1
InChIKey: IWIAZAJMAHAFDU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.78, ALogP 4.37, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)cc2)n1
InChIKey: IIEKRGYJDRVDEJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.67, ALogP 5.68, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(NC(C)=O)cc2)n1
InChIKey: FXTKUHIBLBLQAQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 418.28, ALogP 4.98, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2cn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)n2)CC1
InChIKey: IFXXUWQBQUWTPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.77, ALogP 4.89, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: MFVXCYJFQJHNBS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.62, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C)cc2)n1
InChIKey: YJZJMJCIUWKBEK-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.26, ALogP 5.33, HBA 4, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)n1
InChIKey: YJQIERGTQRMSJC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.25, ALogP 5.03, HBA 5, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIKey: RYPLGTSJJHETNP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.78, ALogP 4.37, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: ZRRVSALMQDOQAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 342.74, ALogP 1.96, HBA 6, HBD 1, PSA 80.87, QED 0.6
Compound (SMILES): CCc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: KPLNDKPZUNFKAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 432.57, ALogP 3.93, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)cc3)ncc12
InChIKey: BCKQYJBXCPJBCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.5, HBA 7, HBD 2, PSA 89.07, QED 0.69
Compound (SMILES): O=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: IZCQBCIFVPXHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.49, ALogP 4.08, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: NWFSVKZROQXYRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.56, ALogP 3.63, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: QTLFLVQRLMPSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.07, HBA 8, HBD 3, PSA 112.38, QED 0.55
Compound (SMILES): Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MSXZBEHSDIOJQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: XVSUOCNNMBYUKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.49, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12
InChIKey: ARWTTWBSMVHBPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.57, ALogP 3.07, HBA 8, HBD 2, PSA 86.52, QED 0.6
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIKey: LRSMFTYPNCRAQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.8, HBA 7, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNC(C)(C)C4)cc3)ncc12
InChIKey: KQCSRBKMYHPKNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): Cc1cc(=O)n(CCC(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: ILTCQQALVHGRIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 3.3, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1
InChIKey: CRHANWDVZFVLRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 389.5, ALogP 4.64, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)C4)cc3)ncc12
InChIKey: FSADLTOIDQVCAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.53, HBA 7, HBD 2, PSA 83.28, QED 0.69
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)ncc12
InChIKey: GTRFRQNGOFKNHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.61, ALogP 4.95, HBA 7, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: HWESTUDJJGQKRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)ncc12
InChIKey: PWFVULRAVFRDIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.53, ALogP 3.24, HBA 7, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: NTQUCCVMCHSPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.41, ALogP 4.13, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): CCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: FXFIUDXEHWHQFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.62, HBA 7, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: JAZAOFQFCQAIQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 3.51, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: HZOZAACTWWLDQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.48, ALogP 3.49, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
InChIKey: SVFQDNKISYLUSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.64, ALogP 5.02, HBA 8, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCNCC4)cc3)ncc12
InChIKey: VZYHIKNKRDXRLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.76, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MCTQZILVMGKIKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.48, ALogP 2.83, HBA 7, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: UGPPBMDIMQEVBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.55, ALogP 3.15, HBA 9, HBD 2, PSA 101.38, QED 0.56