lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: QPROYVRFSAMXGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.54, ALogP 4.33, HBA 7, HBD 4, PSA 111.64, QED 0.31
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(O)CO)nc12
InChIKey: JLIQRHLZQGEBQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.52, ALogP 2.92, HBA 8, HBD 5, PSA 131.87, QED 0.27
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCOCC3)nc12
InChIKey: MLSJNPCGOHGBCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.53, ALogP 3.99, HBA 7, HBD 2, PSA 91.85, QED 0.48
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCSCC3)nc12
InChIKey: ABBWKPWBJVDHCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 445.6, ALogP 4.7, HBA 7, HBD 2, PSA 82.62, QED 0.44
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCCCC3CCO)nc12
InChIKey: JESHQJYUKOEMIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 471.61, ALogP 4.89, HBA 7, HBD 3, PSA 102.85, QED 0.34
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCN)nc12
InChIKey: MYOLWRIHGCZZGE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.51, ALogP 3.52, HBA 7, HBD 4, PSA 117.43, QED 0.36
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc12
InChIKey: CJLTWANHPMOFEB-TZIWHRDSSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.6, ALogP 4.83, HBA 7, HBD 4, PSA 117.43, QED 0.31
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(N)CO)nc12
InChIKey: JZBRRQXXXSBXIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.53, ALogP 2.88, HBA 8, HBD 5, PSA 137.66, QED 0.27
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCNCC3)nc12
InChIKey: GJJRVWPGMNAXLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.54, ALogP 3.56, HBA 7, HBD 3, PSA 94.65, QED 0.43
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCN(C)C)nc12
InChIKey: XBLBXBVMJYWOBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 2136 nM (pChEMBL 5.670000076293945)
Descriptors: MW 430.56, ALogP 4.12, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
InChIKey: QOAWOYVJVKOWMX-MXVIHJGJSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 456.6, ALogP 4.83, HBA 7, HBD 4, PSA 117.43, QED 0.31
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCN(CCO)CC3)nc12
InChIKey: HOSGYLWDAJEBNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 472.6, ALogP 3.26, HBA 8, HBD 3, PSA 106.09, QED 0.36
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(-c4ccccn4)cc3)c3[nH]nc(C(C)C)c3n2)cc1
InChIKey: YXRWXFLAUSSXHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 4415 nM (pChEMBL 5.360000133514404)
Descriptors: MW 479.59, ALogP 5.77, HBA 7, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCc3ccc(-c4ccccn4)cc3)nc12
InChIKey: XUSMVZTWOJTGSM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 526.65, ALogP 6.82, HBA 7, HBD 3, PSA 104.3, QED 0.19
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(CC(C)C)c2c1
InChIKey: SCCHIXXWAYEQDD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 231.3, ALogP 2.12, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc(OC)c(OC)c3)c2c1
InChIKey: DDLOAPULNRJWBM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.37, ALogP 2.53, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3cccc(C)c3)c2c1
InChIKey: JMTPOBLXKZZYCU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 279.34, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4cnn(C)c4c3)c2c1
InChIKey: KBXKPZZOWBAGTC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: OHNXBYACIOVGBQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.41, ALogP 2.91, HBA 4, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc(-c4cnn(CC(C)(C)O)c4)cc3)c2c1
InChIKey: MJZXLJIFSOYQOU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.49, ALogP 3.15, HBA 5, HBD 3, PSA 95.83, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3[nH]nc(Cc4ccc(-c5cnn(C)c5)cc4)c3c2)c1
InChIKey: LZRZCEHXAQZTIA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.44, ALogP 3.95, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(-c5nccn5C)cc34)cc2)cn1
InChIKey: BGVLCUOYRCTJCU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 368.44, ALogP 3.95, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(-c5cc(N)ccn5)cc34)cc2)cn1
InChIKey: UQRFZZAOVZWDSA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.46, ALogP 4.2, HBA 5, HBD 2, PSA 85.41, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2[nH]nc(Cc3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: ZWTOETHVOACJIW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 345.41, ALogP 3.51, HBA 4, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(NS(C)(=O)=O)cc34)cc2)cn1
InChIKey: DDMBDFURJHEOSG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.46, ALogP 2.93, HBA 5, HBD 2, PSA 92.67, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(N5CCCC5=O)cc34)cc2)cn1
InChIKey: DALLTCCRBXGGIY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 371.44, ALogP 3.68, HBA 4, HBD 1, PSA 66.81, QED 0.6
Compound (SMILES): CC(=O)NCCNc1ccc2[nH]nc(Cc3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: CISPMBXZQNYLKC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.48, ALogP 3.1, HBA 5, HBD 3, PSA 87.63, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(N5CCOCC5)cc34)cc2)cn1
InChIKey: UETJKJCLDAZMNX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 3.39, HBA 5, HBD 1, PSA 58.97, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(S(=O)(=O)NC5CC5)cc34)cc2)cn1
InChIKey: WVZGDHXIWUSKHK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.5, ALogP 2.99, HBA 5, HBD 2, PSA 92.67, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@H](O)C5)cc34)cc2)cn1
InChIKey: MUKGYZFIZLFCGL-IBGZPJMESA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.47, ALogP 2.76, HBA 5, HBD 2, PSA 87.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@@H](O)C5)cc34)cc2)cn1
InChIKey: MUKGYZFIZLFCGL-LJQANCHMSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.47, ALogP 2.76, HBA 5, HBD 2, PSA 87.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(N)=O)cc34)cc2)cn1
InChIKey: LCUMHIHAYAXPDL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.38, ALogP 2.65, HBA 4, HBD 2, PSA 89.59, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIKey: QOHBWKYBTSWNGX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.44, ALogP 3.45, HBA 4, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIKey: APIRNJQTJSYXTA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.42, ALogP 3.65, HBA 4, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC(O)C5)cc34)cc2)cn1
InChIKey: OMIZKYBIVWGYBC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.44, ALogP 2.37, HBA 5, HBD 2, PSA 87.04, QED 0.56
Compound (SMILES): COC1CN(C(=O)c2ccc3[nH]nc(Cc4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: IIIQUEYXCDAEGD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.47, ALogP 3.03, HBA 5, HBD 1, PSA 76.04, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCCC5)cc34)cc2)cn1
InChIKey: HAMWSFRMPKMULI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.47, ALogP 3.79, HBA 4, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1
InChIKey: CPFVIABLSKKULA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.45, ALogP 4.04, HBA 4, HBD 1, PSA 66.81, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCOCC5)cc34)cc2)cn1
InChIKey: FGWWXXXOMYTMPD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.47, ALogP 3.03, HBA 5, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCNCC5)cc34)cc2)cn1
InChIKey: QZIQKCPFANRCTO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.49, ALogP 2.6, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCCCC5)cc34)cc2)cn1
InChIKey: GEANABGVEPQZHT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.5, ALogP 4.18, HBA 4, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CC[C@H](O)C5)cc34)ccc21
InChIKey: GPXUGZJCRBUYGZ-INIZCTEOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.43, ALogP 2.25, HBA 5, HBD 2, PSA 87.04, QED 0.57
Compound (SMILES): Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21
InChIKey: LJDCQQGXLNPEAO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.41, ALogP 3.52, HBA 4, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CC(O)C5)cc34)ccc21
InChIKey: ZGPVOHOOXZLRKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 1.86, HBA 5, HBD 2, PSA 87.04, QED 0.58
Compound (SMILES): COC1CN(C(=O)c2ccc3[nH]nc(Cc4ccc5c(cnn5C)c4)c3c2)C1
InChIKey: WWSYRAJTUUAHEC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.43, ALogP 2.51, HBA 5, HBD 1, PSA 76.04, QED 0.59
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cc(F)c4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: QUUULBGFFCEQRH-IBGZPJMESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 541.39, ALogP 5.91, HBA 5, HBD 2, PSA 88.49, QED 0.28
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3ccc(O)c(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: VVNXUQUIOABXPY-SFHVURJKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 539.4, ALogP 5.47, HBA 6, HBD 3, PSA 108.72, QED 0.27
Compound (SMILES): Cc1nc2cc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(CO)n4)cc3Cl)c3cccc(F)c3)ccc2[nH]1
InChIKey: YATSHHNNFWNWDU-IBGZPJMESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.4, ALogP 4.95, HBA 6, HBD 3, PSA 108.72, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@](O)(c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: AYCIEMZSVLKCDP-AREMUKBSSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 539.4, ALogP 4.87, HBA 6, HBD 3, PSA 108.72, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3O)c2cc1OC
InChIKey: SHTRAZPBIHXOAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC
InChIKey: PQEYVSYUVWZHGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 313.31, ALogP 2.8, HBA 7, HBD 3, PSA 96.73, QED 0.64
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3Br)c2cc1OC
InChIKey: SISGUZITZCYRMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3Cl)c2cc1OC
InChIKey: SNGRUTVDKDUHGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3C)c2cc1OC
InChIKey: XGAZFDOGFUNJQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3F)c2cc1OC
InChIKey: ARRUJZPOJKKPKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3OC)c2cc1OC
InChIKey: CLPNWGPVYWCTAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 3.1, HBA 7, HBD 2, PSA 85.73, QED 0.74
Compound (SMILES): CCc1c(O)cccc1Nc1ncnc2cc(OC)c(OC)cc12
InChIKey: RCLKEGCBVALZLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 3.66, HBA 6, HBD 2, PSA 76.5, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3C(F)(F)F)c2cc1OC
InChIKey: CSBHHJCGVVKVOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.31, ALogP 4.12, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3C#N)c2cc1OC
InChIKey: YNQRKLQQCHFLGG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 2.97, HBA 7, HBD 2, PSA 100.29, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
InChIKey: IKZPPFXCBWIVPC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1O
InChIKey: NTUNMKNXRUDCPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.34, ALogP 3.1, HBA 7, HBD 2, PSA 85.73, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)cc(F)c3)c2cc1OC
InChIKey: FASQTICQHQVOKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(C)cc(O)c3)c2cc1OC
InChIKey: AICWWSFUNVNYGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)ccc3F)c2cc1OC
InChIKey: RNIXZCQWBPDHPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)ccc3Cl)c2cc1OC
InChIKey: TXFSECOZKAKHMC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)ccc3C)c2cc1OC
InChIKey: OYIGMLCBXUNGGL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(F)cc3F)c2cc1OC
InChIKey: FHZCSNTVCRCIKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 333.29, ALogP 3.37, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
InChIKey: QRUAIHIOEIIASP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.2, ALogP 4.4, HBA 6, HBD 2, PSA 76.5, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3Cl)c2cc1OC
InChIKey: WGBQSNXDFBWRGI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 345.79, ALogP 4.06, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3F)c2cc1OC
InChIKey: YYYBQWITTVLVFM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.29, ALogP 3.37, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3c(F)ccc(O)c3F)c2cc1OC
InChIKey: UXWNRDQAMADNES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 333.29, ALogP 3.37, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc(O)c3F)c2cc1OC
InChIKey: UHKNINGWQKGQGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 349.75, ALogP 3.89, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3cc(F)cc(O)c3C)c2cc1OC
InChIKey: SILQLNZGVCITBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: BVMMMLLTDUAVFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc(O)c3C)c2cc1OC
InChIKey: ROWBUVNWDDXPJB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.79, ALogP 4.06, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(O)c3Cl)c2cc1OC
InChIKey: XPEVSMSGIHLOSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 345.79, ALogP 4.06, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc(O)c3Cl)c2cc1OC
InChIKey: HRTJYMQFXOXJOS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 366.2, ALogP 4.4, HBA 6, HBD 2, PSA 76.5, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3c(F)ccc(O)c3Cl)c2cc1OC
InChIKey: NRBCZVLKKQZZNF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 349.75, ALogP 3.89, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(O)c3)c2cc1OC
InChIKey: QYNCZDLVMQIFGR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.34, ALogP 3.12, HBA 6, HBD 1, PSA 67.71, QED 0.8
Compound (SMILES): COc1cc2ncnc(Oc3cccc(O)c3)c2cc1OC
InChIKey: NMJIPDOHEVXEHN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.3, ALogP 3.14, HBA 6, HBD 1, PSA 73.7, QED 0.8
Compound (SMILES): COc1cc2ncnc(Sc3cccc(O)c3)c2cc1OC
InChIKey: VVXPVDHTIYRFQN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.37, ALogP 3.5, HBA 6, HBD 1, PSA 64.47, QED 0.74
Compound (SMILES): COc1cc2ncnc(N3CCc4c(O)cccc43)c2cc1OC
InChIKey: UHEXEAPFOFJGNJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.35, ALogP 3.05, HBA 6, HBD 1, PSA 67.71, QED 0.8
Compound (SMILES): COc1cc2ncnc(N3CCCc4c(O)cccc43)c2cc1OC
InChIKey: FQJPUBXMZRWLJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.38, ALogP 3.44, HBA 6, HBD 1, PSA 67.71, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QJMOTTQOIGBRCP-FKBYEOEOSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.57, ALogP 2.77, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): COC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: MNKFCQKBGZRHIS-LNLFQRSKSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.52, ALogP 2.19, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LFYGDEBHJLKLSP-BZSNNMDCSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 2.04, HBA 6, HBD 2, PSA 105.17, QED 0.65
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1ccccc1
InChIKey: MDXWLYXNYPPKDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 359.88, ALogP 5.45, HBA 3, HBD 1, PSA 42.09, QED 0.62
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1cc(C)cc(C)c1
InChIKey: YGGUXIRULMUODD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.93, ALogP 6.07, HBA 3, HBD 1, PSA 42.09, QED 0.54
Compound (SMILES): O=C1COc2cc3ncnc(Nc4cccc(F)c4)c3cc2N1CCCN1CCOCC1
InChIKey: BIQNFLRURAXZDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 245.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 437.48, ALogP 2.96, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): O=C1COc2cc3ncnc(Nc4cccc(Cl)c4)c3cc2N1CCCN1CCOCC1
InChIKey: OEWRUEYWJQIYPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 453.93, ALogP 3.47, HBA 7, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): O=C1COc2cc3ncnc(Nc4cccc(Br)c4)c3cc2N1CCCN1CCOCC1
InChIKey: XTXGMBGTBCIWOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 498.38, ALogP 3.58, HBA 7, HBD 1, PSA 79.82, QED 0.56
Compound (SMILES): Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1
InChIKey: UFEQFHZCXSPWQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 186.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.51, ALogP 3.13, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): O=C1COc2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3cc2N1CCCN1CCOCC1
InChIKey: HFGAEEMSEWPAET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 829.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 487.48, ALogP 3.84, HBA 7, HBD 1, PSA 79.82, QED 0.57
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1
InChIKey: BWQQOASTOBPYOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-T790M/L858 mutant (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 443.51, ALogP 2.8, HBA 7, HBD 1, PSA 79.82, QED 0.59
Compound (SMILES): O=C1COc2cc3ncnc(Nc4ccc(F)cc4)c3cc2N1CCCN1CCOCC1
InChIKey: YGIZUQMAEGKTKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 434.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.48, ALogP 2.96, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): O=C1COc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc2N1CCCN1CCOCC1
InChIKey: WNIWENBZWCPHOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 353.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 453.93, ALogP 3.47, HBA 7, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): O=C1COc2cc3ncnc(Nc4ccc(Br)cc4)c3cc2N1CCCN1CCOCC1
InChIKey: HBLZQPBMOXMCJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 823.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 498.38, ALogP 3.58, HBA 7, HBD 1, PSA 79.82, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)cc1
InChIKey: VPANVMPLCLKNPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 594.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 433.51, ALogP 3.13, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): O=C1COc2cc3ncnc(Nc4ccccc4)c3cc2N1CCCN1CCOCC1
InChIKey: RWTVBTMCWHUZPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 518.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 419.49, ALogP 2.82, HBA 7, HBD 1, PSA 79.82, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)cc1OC
InChIKey: JMISUVUVJZZXEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 2.84, HBA 9, HBD 1, PSA 98.28, QED 0.52