lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)c1ccc(-n2ccnc2)cc1)NC1CCCc2ccccc21
InChIKey: NWRZXVYYHQMCAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.44, ALogP 2.8, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2cnco2)cc1)NC1CCCc2ccccc21
InChIKey: RSIRXLMZUSFWLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.43, ALogP 3.27, HBA 4, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): O=C(CNC(=O)NCCc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: CZLGLADNCMSCPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.55, ALogP 4.39, HBA 2, HBD 3, PSA 70.23, QED 0.52
Compound (SMILES): O=C(CNC(=O)Nc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: LYTCBCVUFINGKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.49, ALogP 4.67, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3C)cc2)cc1
InChIKey: CHEWOUMVNNRPQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.5, ALogP 4.27, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1
InChIKey: FJUMLAWHBRNWSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.5, ALogP 4, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
InChIKey: VXCXQHXZHNKMDG-RUZDIDTESA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCCCC2)cc1)NC1CCCc2ccccc21
InChIKey: VCKRURAVBSHCHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.52, ALogP 3.6, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC(C)c3ccccc3)cc2)cc1
InChIKey: BVNBRKOALNETGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.5, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3C(F)(F)F)cc2)cc1
InChIKey: IWFBETHWIWFHFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.47, ALogP 4.98, HBA 2, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1ccc2ncccc2c1)NC1CCCc2ccccc21
InChIKey: MBGWYGHZHAXUFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 3.16, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: UBJQFSYLHHPXKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.56, ALogP 3.86, HBA 3, HBD 3, PSA 87.3, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)CCCC2)NC1CCCc2ccccc21
InChIKey: HJPHLOJFTJJAGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.47, ALogP 3.49, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC(CC)c3ccccc3)cc2)cc1
InChIKey: UXGKCQZWBHGMBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.52, ALogP 4.91, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CC(NC(C)=O)c3ccccc3)sc2c1
InChIKey: FJFUILHLULVORF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.5, ALogP 2.63, HBA 6, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CCNC(=O)c3ccccc3)sc2c1
InChIKey: LHPJZODIZZHUCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.47, ALogP 2.18, HBA 6, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1ccc2ncccc2c1)Nc1cccc2c1CCCC2
InChIKey: ZSKBCMNMNDGHSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.48, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CNC(=O)c1cnc2ccccc2c1)Nc1cccc2c1CCCC2
InChIKey: AJNCYJKOMVKUER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.48, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CCN1CCCCC1)NCC(=O)NC1CCCc2ccccc21
InChIKey: PTRKRPMBWAELEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.47, ALogP 2.17, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCCCC2)cc1)Nc1cccc2c1CCCC2
InChIKey: WLXYYEKNNARIQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.52, ALogP 3.92, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccccc2s1
InChIKey: YYPDCTGQRPNJJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.54, ALogP 3.91, HBA 5, HBD 3, PSA 100.19, QED 0.37
Compound (SMILES): O=C(CNC(=O)N1CCN(c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: DVJVPFDKQYEMLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.5, ALogP 2.71, HBA 3, HBD 2, PSA 64.68, QED 0.84
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nccs1
InChIKey: BLXRLDWQFVTLLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.48, ALogP 2.76, HBA 5, HBD 3, PSA 100.19, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)n1
InChIKey: WGAMINFNSJCBKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 3.07, HBA 5, HBD 3, PSA 100.19, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: ZLPVQTFOPHTMQK-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.97, ALogP 6.6, HBA 6, HBD 4, PSA 111.8, QED 0.19
Compound (SMILES): O=C(CNc1cccc(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: ODBLPALGDXNFKK-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.38, ALogP 2.93, HBA 6, HBD 4, PSA 102.93, QED 0.46
Compound (SMILES): O=C(CNc1ccc(Cl)c(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: FJXAKWGPTCSFIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.83, ALogP 3.58, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: YJJUWEQVCJXIPR-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 357.83, ALogP 3.88, HBA 5, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: BDLBLCWMNJLLLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.88, ALogP 3.84, HBA 6, HBD 4, PSA 111.8, QED 0.4
Compound (SMILES): CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: JCAKIRPULCVXNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.41, ALogP 3.32, HBA 6, HBD 4, PSA 102.93, QED 0.45
Compound (SMILES): CC(Nc1ccc(Cl)cc1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: XNLQUWXXCRJCDC-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.85, ALogP 4.27, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CC(C)CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: FTMBNJPJFUAMIW-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.49, ALogP 4.34, HBA 6, HBD 4, PSA 102.93, QED 0.39
Compound (SMILES): CC(C)(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: RAOPEUTYHRNFHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 367.43, ALogP 3.71, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: UWZBUGMYQWUJLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.88, ALogP 4.66, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XKPQEHCOXUTCAV-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.94, ALogP 4.83, HBA 7, HBD 3, PSA 109, QED 0.36
Compound (SMILES): CC(C)OC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: SBPABOCHTJHRHL-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.97, ALogP 5.22, HBA 7, HBD 3, PSA 109, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: MLCHXEPEMWHPKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 510.93, ALogP 5.63, HBA 6, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XQKRWDLELRIZOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 510.93, ALogP 5.03, HBA 6, HBD 4, PSA 111.8, QED 0.3
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: ADUQCZZLBHMOBQ-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524.96, ALogP 6.02, HBA 6, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): CCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: SGOFJRIGAKFXAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 508.5, ALogP 4.91, HBA 6, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): CCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: QZCITBQFXYREEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.96, ALogP 5.42, HBA 6, HBD 4, PSA 111.8, QED 0.27
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: WOBKYDKXSVLQGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.97, ALogP 5.57, HBA 6, HBD 4, PSA 111.8, QED 0.26
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: PUELPOFWJXDUSU-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 508.5, ALogP 5.51, HBA 6, HBD 4, PSA 111.8, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: ICVWYIZCPUIPOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 494.47, ALogP 5.12, HBA 6, HBD 4, PSA 111.8, QED 0.29
Compound (SMILES): CC(C)(Nc1cccc(S(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FMUUGBFOPCVEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.51, ALogP 3.67, HBA 7, HBD 4, PSA 142.86, QED 0.33
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NS(C)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FHDYRKMYVDZJBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.98, ALogP 5.05, HBA 7, HBD 4, PSA 128.87, QED 0.27
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCC(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: UQHPGIWKYQJUIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 553.95, ALogP 3.89, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCC(=O)OCCO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: MXKWVQJXDBWLPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 564.55, ALogP 3.29, HBA 9, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CNC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: YCWRVLHIXKSYQM-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.94, ALogP 5.43, HBA 6, HBD 5, PSA 123.83, QED 0.24
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FNAWEKRTBLXUJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 469.88, ALogP 5.38, HBA 6, HBD 4, PSA 102.93, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NOCc2ccccc2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: OZZGCHZTKBHAMX-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.03, ALogP 6.54, HBA 7, HBD 4, PSA 121.03, QED 0.15
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(OCC(O)CO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: PEJLZSHWCASCSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.96, ALogP 4.41, HBA 8, HBD 5, PSA 132.39, QED 0.22
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCC(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: GAPTWFVBSQIGOP-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.54, ALogP 3.63, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCCS(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: VGAKNPKNIZJLEF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 618.06, ALogP 4.08, HBA 8, HBD 5, PSA 171.96, QED 0.18
Compound (SMILES): NC(=O)CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: UBGXMRPQIYVDEN-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 396.43, ALogP 2.17, HBA 7, HBD 5, PSA 146.02, QED 0.34
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCCC1
InChIKey: MUZVHXFGAFSONK-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 425.95, ALogP 5.58, HBA 5, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CC1
InChIKey: ZODPLLYTMWNTCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.86, ALogP 4.41, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: QTMWJQCPEOTFSB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.93, ALogP 4.59, HBA 7, HBD 3, PSA 109, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1F
InChIKey: YBLPMNNVXVEMKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 424.46, ALogP 3.85, HBA 6, HBD 4, PSA 111.8, QED 0.39
Compound (SMILES): CCC(=O)Nc1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1F
InChIKey: LTDFDPHSEHTUCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.49, ALogP 4.24, HBA 6, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2cccc(O)c2)CC1
InChIKey: PGETVCQNSNDKAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 365.42, ALogP 3.46, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: FVEIPMUKOTZXBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 440.92, ALogP 3.77, HBA 6, HBD 4, PSA 111.8, QED 0.38
Compound (SMILES): Cc1cc2[nH]ncc2c2sc(NC(=O)C3(Nc4ccc(Cl)cc4)CC3)nc12
InChIKey: YIAIWVFWUCOYKA-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.89, ALogP 4.72, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: UCVRLTXXBKZAOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.93, ALogP 4.61, HBA 6, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: AJPNQVZYWOGOKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.96, ALogP 5, HBA 6, HBD 4, PSA 111.8, QED 0.33
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CCC3)n2)cc1C(F)(F)F
InChIKey: DTRNQYSHNFBFTA-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.48, ALogP 3.39, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC(F)(F)F)n2)cc1C(F)(F)F
InChIKey: LYOZBTIIBZSJSL-ATCWAGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 447.38, ALogP 3.15, HBA 6, HBD 1, PSA 69.2, QED 0.73
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O
InChIKey: HLWURFKMDLAKOD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.4, ALogP 1.21, HBA 8, HBD 3, PSA 156.44, QED 0.72
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2n1
InChIKey: UOKMLEVMPVWQRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.56, ALogP 3.32, HBA 7, HBD 3, PSA 122.31, QED 0.33
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CN(C(=O)OC(C)(C)C)Cc4ccccc43)cc2)cc1
InChIKey: AZTMCOHKAHMWOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.64, ALogP 5.25, HBA 4, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CNCc4ccccc43)cc2)cc1
InChIKey: ZEGLWOVBWQUGAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.52, ALogP 3.61, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc(O)cc2s1
InChIKey: LFLCPJKSGMGJCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.49, ALogP 4.5, HBA 5, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccc(O)cc2s1
InChIKey: JLWAPCVOOMQYLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.54, ALogP 3.62, HBA 6, HBD 4, PSA 120.42, QED 0.31
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Inhibition of human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15/i1 assessed as reduction in 0.1 mM saccharin-induced response
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): COc1cc(OCc2csc(C(O)(c3ccccc3)C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SWDKZGZHCMKCKA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.59, ALogP 6.05, HBA 11, HBD 1, PSA 104.14, QED 0.23
Compound (SMILES): CCC(F)(c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1)C(F)(F)F
InChIKey: NCBXGBVDHSJXGK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.54, ALogP 6.39, HBA 10, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): CCC(F)(CC)c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: ZRXWJXATIKDMQH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 502.59, ALogP 6.24, HBA 10, HBD 0, PSA 83.91, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C(O)(c3ccc(Cl)cc3)C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UPWRYEAGKLIQQY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 623.03, ALogP 6.71, HBA 11, HBD 1, PSA 104.14, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC(C(=O)N4CCCC4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CANZBHVBEWKJFW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 609.73, ALogP 5.26, HBA 12, HBD 1, PSA 124.45, QED 0.25
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: YWKCCOXVWMNFSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 582.99, ALogP 5.27, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ULMMSSXMAQOVME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 554.94, ALogP 4.49, HBA 7, HBD 5, PSA 149.1, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: GSWIWXJHDSLEQI-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.98, ALogP 5.58, HBA 6, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(CO)Nc1ccc(Cl)cc1
InChIKey: PXKQKKHBHPRTEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.85, ALogP 3.24, HBA 6, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ITHPWIHYZQLUIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 496.9, ALogP 4.77, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: JZQPZFUOGWPPOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 497.89, ALogP 5.37, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: LEHFYLKYODNMCD-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.47, ALogP 4.52, HBA 6, HBD 4, PSA 111.8, QED 0.31
Compound (SMILES): CC(C)(Nc1ccc(F)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SFFYJMOAIFNGCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.45, ALogP 4.26, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: OVBAFUGPHNUQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.97, ALogP 4.88, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZFWMAWDMXORLSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 548.55, ALogP 4.62, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3nccnc23)c1F
InChIKey: CJNZTIKBYXKOAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)nc23)c1F
InChIKey: MFWJJPPJVMBTNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 459.27, ALogP 3.38, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12
InChIKey: KTMUNDVNGAEVHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(OC)nc4)nc23)c1F
InChIKey: NQSJCIDRHOQLNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 3.08, HBA 8, HBD 2, PSA 139.82, QED 0.36