lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccccc2C[C@H]1C
InChIKey: MGDZEIOULYKLRY-BPOCNNFQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.47, ALogP 4.78, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C)N(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
InChIKey: CPGZFHDAEOPUMA-ZUNOJEGASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.5, ALogP 4.79, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC[C@H](C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIKey: VBVXGJFZNBCFBY-AQWNMNPJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.5, ALogP 4.11, HBA 4, HBD 2, PSA 70, QED 0.69
Compound (SMILES): COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C
InChIKey: CTQOZEIGTIPVLX-BWGWWIJQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 431.48, ALogP 4.39, HBA 4, HBD 2, PSA 70, QED 0.64
Compound (SMILES): C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIKey: OKWJLRRHPCPWQK-UZMCWQSLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 383.46, ALogP 4.43, HBA 3, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C
InChIKey: VODMTYYFRNWSLU-MUUYEXFJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.44, ALogP 4.71, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: RWZQPEHTNFUUCO-DDRJXTRQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 419.44, ALogP 4.85, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): C[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1c1ccc(OC(F)(F)F)cc1
InChIKey: XETBWCKAIKSPRI-RECSBXTASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.46, ALogP 5.93, HBA 4, HBD 2, PSA 70, QED 0.45
Compound (SMILES): CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C
InChIKey: WJYQOLKLEKGEFE-GPVJQRHHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.48, ALogP 5.15, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C
InChIKey: RHULNOGMDMVIAT-MMYVYCHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 445.51, ALogP 4.78, HBA 4, HBD 2, PSA 70, QED 0.6
Compound (SMILES): C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIKey: FIYWXNXIHPKVDH-DGIIRHPGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 397.49, ALogP 4.82, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C
InChIKey: MPTANJOCHVNPOF-YSABXFCNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 433.47, ALogP 5.1, HBA 3, HBD 2, PSA 60.77, QED 0.62
Compound (SMILES): CC(C)(F)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIKey: OHSCUTYWMSNDLH-JNKLARPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 397.49, ALogP 4.96, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): CC(C)CN1CCc2cc(O)ccc2[C@]1(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: WIYPHWOCUFWQTJ-VMMLISQSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.47, ALogP 4.27, HBA 3, HBD 2, PSA 60.77, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)ncnc12
InChIKey: KJLHEVSAJFFFGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 344.42, ALogP 4.15, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: WNAJERRQHPZRPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.52, ALogP 4.87, HBA 6, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(S(C)(=O)=O)nc12
InChIKey: ILSISQSFRSPFJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.51, ALogP 3.55, HBA 7, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCO)nc12
InChIKey: GVIGDUKISNSSHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.49, ALogP 3.55, HBA 7, HBD 4, PSA 111.64, QED 0.36
Compound (SMILES): CC(O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: BEMMPKXTCFGEAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 417.52, ALogP 3.94, HBA 7, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(C)(C)O)nc12
InChIKey: BSQNZDHZPYKQMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells 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 0.33
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: QPROYVRFSAMXGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
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 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase 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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cells preincubated for 2 hrs followed by addition of beta-estradiol by luciferase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Determination of Inhibitory Activity Against Factor IXa: Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate and propagate fibrin formation and subsequently protect fibrin from premature degradation. Factor IX is a key component of the plasma system that forms a fibrin clot at a site of vascular injury. The activity of Factor IXa is measured by monitoring the cleavage of the fluorescent peptide, CH3SO2-D-CHG-Gly-Arg-AFC.AcOH (CHG is cyclohexyl-glycine and AFC is trifluoro aminomethyl coumarin). Factor IXa cleaves the amide bond between Arg and AFC, thereby releasing the AFC fluorophore. The free AFC can be detected with a fluorescence detector at an excitation wavelength of 405 nM and emission wavelength of 510 nM.
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 541.39, ALogP 5.91, HBA 5, HBD 2, PSA 88.49, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3O)c2cc1OC
InChIKey: SHTRAZPBIHXOAK-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 = 1600 nM (pChEMBL 5.800000190734863)
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: 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 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: 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 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: 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 = 19 nM (pChEMBL 7.71999979019165)
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: 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 = 190 nM (pChEMBL 6.71999979019165)
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: 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 = 10 nM (pChEMBL 8)
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: 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 = 1100 nM (pChEMBL 5.960000038146973)
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: 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 = 3800 nM (pChEMBL 5.420000076293945)
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: 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 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: 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 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: 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 = 72 nM (pChEMBL 7.139999866485596)
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: 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 = 73 nM (pChEMBL 7.139999866485596)
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: 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 = 66 nM (pChEMBL 7.179999828338623)
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: 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 = 350 nM (pChEMBL 6.460000038146973)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 71 nM (pChEMBL 7.150000095367432)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 9.5 nM (pChEMBL 8.020000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 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: 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 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 230 nM (pChEMBL 6.639999866485596)
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: 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 = 69 nM (pChEMBL 7.159999847412109)
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: 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 = 230 nM (pChEMBL 6.639999866485596)
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: 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 = 5900 nM (pChEMBL 5.230000019073486)
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: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: 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 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: 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 = 360 nM (pChEMBL 6.440000057220459)
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: 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 = 1400 nM (pChEMBL 5.849999904632568)
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: 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 = 1100 nM (pChEMBL 5.960000038146973)
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: 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 = 4200 nM (pChEMBL 5.380000114440918)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 210 nM (pChEMBL 6.679999828338623)
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: 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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 323.35, ALogP 3.05, HBA 6, HBD 1, PSA 67.71, QED 0.8