lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ncnc2c1sc1nc(C)cc(C)c12
InChIKey: KCEGJHHHRFIMJK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.32, ALogP 2.9, HBA 5, HBD 1, PSA 50.7, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N(C)C)ncnc12
InChIKey: KEDKGWGKVVNNAB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.35, ALogP 2.92, HBA 5, HBD 0, PSA 41.91, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(Nc3ccccc3)ncnc12
InChIKey: HXUSRHQGLBONAF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.39, ALogP 4.6, HBA 5, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CCCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: UARMCWOWRLFTFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 240.31, ALogP 3.9, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c2c1CCCC2
InChIKey: MVWPGFJRLPTZQJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 270.36, ALogP 3.01, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: YBUNMPDOPJOUFZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 258.35, ALogP 3, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1c2c(nc3sc4c(N)ncnc4c13)CCCC2
InChIKey: GUDXENVGLUFJOJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 270.36, ALogP 3.01, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin B by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c2c1CCC2
InChIKey: YMPQZSPOMNODPH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 256.33, ALogP 2.62, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c(C)c1C
InChIKey: ZHOGWCBNPGYLOR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.32, ALogP 2.75, HBA 5, HBD 1, PSA 64.69, QED 0.66
Compound (SMILES): Cc1c2c(nc3sc4c(N)ncnc4c13)CCC2
InChIKey: KDVNYSFYFJOXEX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 256.33, ALogP 2.62, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c(C)c1Cc1ccccc1
InChIKey: ARVFZPKMFCDHRI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.42, ALogP 4.03, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1nc(C3CC3)cc(C(F)(F)F)c12
InChIKey: CRXPAIPXKPBRLN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.3, ALogP 3.72, HBA 5, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccccc3)cc12
InChIKey: KOEWWBBSRQMABA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2c(nc1C)sc1c(N)ncnc12
InChIKey: ORMANVRRAHMNDI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 288.33, ALogP 2.31, HBA 7, HBD 1, PSA 90.99, QED 0.73
Compound (SMILES): CNc1ncnc2c1sc1nc(C)cc(C)c12
InChIKey: KCEGJHHHRFIMJK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 244.32, ALogP 2.9, HBA 5, HBD 1, PSA 50.7, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N(C)C)ncnc12
InChIKey: KEDKGWGKVVNNAB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 258.35, ALogP 2.92, HBA 5, HBD 0, PSA 41.91, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(Nc3ccccc3)ncnc12
InChIKey: HXUSRHQGLBONAF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 306.39, ALogP 4.6, HBA 5, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1ncccc12
InChIKey: IMEJWFYOEAPMPR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccccc3)cc12
InChIKey: KOEWWBBSRQMABA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncccc12
InChIKey: IMEJWFYOEAPMPR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): CCCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: UARMCWOWRLFTFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 240.31, ALogP 3.9, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: RYWFTNOOUZJXNY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 418.45, ALogP 3.48, HBA 5, HBD 2, PSA 99.7, QED 0.6
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): c1ccc(CN2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: DZOFIEFQFCWGIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 409.57, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of glutamate-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of glutamate-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: HPOOEGNMALNZJV-QGZVFWFLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 304.35, ALogP 3.15, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: FCYPCFSFYDNWLQ-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 alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 322.34, ALogP 3.29, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KCTWTQNQVBDHCG-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 alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.34, ALogP 3.2, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(NC1CCc2cc([N+](=O)[O-])ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: YPSCSODEMUDTBM-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 alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.34, ALogP 2.97, HBA 6, HBD 2, PSA 148.24, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: FKIFCJXVYFACJA-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 alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 334.38, ALogP 3.16, HBA 3, HBD 2, PSA 71.19, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDHLHILIXOHGNF-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 alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.37, ALogP 3.07, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: HPOOEGNMALNZJV-QGZVFWFLSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 304.35, ALogP 3.15, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KCTWTQNQVBDHCG-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.34, ALogP 3.2, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(NC1CCc2cc([N+](=O)[O-])ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: YPSCSODEMUDTBM-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 394.34, ALogP 2.97, HBA 6, HBD 2, PSA 148.24, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDHLHILIXOHGNF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.37, ALogP 3.07, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: SXFRRTXXOBPEDG-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 [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium influx by calcium-4 based FLIPR analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as induction of intracellular Ca2+ influx by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: PUXHTJNBFYVDAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.44, ALogP 5.29, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)CCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: OTCJMZXMPRAJEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.48, ALogP 5.46, HBA 1, HBD 1, PSA 36.1, QED 0.5
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BOMNPQYWOQZREH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.56, ALogP 6.45, HBA 1, HBD 1, PSA 36.1, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)CCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: OFWUIEZINXHULN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 384.48, ALogP 5.16, HBA 2, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YHTPDTJLAXLJAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 430.55, ALogP 6.82, HBA 1, HBD 1, PSA 36.1, QED 0.32
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: GYEGDDXJVFNDOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.43, ALogP 4.81, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: KJHBNQGNSNXYND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.42, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: VSOALMLGFARZIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 354.45, ALogP 5.12, HBA 1, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: MWFJVEVABQMUPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 396.53, ALogP 6.1, HBA 1, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: QNRPFMWLGIKPOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 370.45, ALogP 4.82, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(-c2ccccc2)c1
InChIKey: QWNMBSQBTRLCSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 340.43, ALogP 4.81, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1-c1ccc(F)cc1
InChIKey: GDUJQFIDWWKPIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 358.42, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: DDZYJWMNPLPNTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 396.53, ALogP 6.1, HBA 1, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: IIYPXRKYLVCZSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.45, ALogP 4.82, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): COc1cccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: NAIJXDFVTWBBNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 370.45, ALogP 4.82, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: AUGHDMPWXNMXSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 370.45, ALogP 4.82, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1-c1cccc(F)c1
InChIKey: VNLGYUNDFJCHRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.42, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): Cc1cccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: RKXFHVXIVWLLMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.45, ALogP 5.12, HBA 1, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): O=C(c1ccccc1-c1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DZLRTMJVDSMJFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1ccccc1-c1cccc(F)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: YWIJBTOLKJUKSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1ccccc1-c1ccccc1F)N1CCc2c([nH]c3ccccc23)C1
InChIKey: SDDRICMIFMBMDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): Cc1cccc(-c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: HXKQDMUOVXCZRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: PDVQEWJUPVHAAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1cccc(-c2cccc(F)c2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DNQCJRNLJMCKBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1cccc(-c2ccccc2F)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: NWJKKFOUUINEJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c2)cc1
InChIKey: OMVJBGDCEKAXSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1cccc(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c2)c1
InChIKey: ULPFXBHCUUSHMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: UDULKVRLXFUWKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): COc1cccc(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c2)c1
InChIKey: WFDTXCLRHYFQDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 382.46, ALogP 5.04, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: BSSAOEHLYPYNDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.46, ALogP 5.04, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: OECFXYBXDANJCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: KOGYDGQGQDDVDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccccc2F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: RYDRDYBUQREBLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc2)cc1
InChIKey: ZRJLBJNURFECFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc2)c1
InChIKey: RNAWFBYFURAHKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: ZJYRMGDBBTZAHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc2)c1
InChIKey: IXZOTLLHRPPESG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.46, ALogP 5.04, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: VSNGIFROINBLIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.46, ALogP 5.04, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccncc2)cc1
InChIKey: NMGNSIMSXTWPBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 355.44, ALogP 4.54, HBA 2, HBD 1, PSA 48.99, QED 0.57
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(-c2cccnc2)c1
InChIKey: ZGNMAZKDZPOEBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.41, ALogP 4.2, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): O=C(c1ccccc1-c1ccncc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: GBQMFPZNYVGLMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 353.43, ALogP 4.43, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): O=C(c1ccccc1-c1cccnc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: JERHCSTUGOSPGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 353.43, ALogP 4.43, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): O=C(NC1CCCCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: GJHVXBPCYTULDM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.35, ALogP 3, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CC1
InChIKey: UTSGUQQUFYMTLL-MGCOHNPYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.37, ALogP 1.94, HBA 4, HBD 4, PSA 112.9, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]c2ccccc12
InChIKey: XQJXNILPLUCHQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72