lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)c1ccc2ncccc2c1)NC1CCCc2ccccc21
InChIKey: MBGWYGHZHAXUFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 7.301000118255615)
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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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 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 TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 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: 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 = 172 nM (pChEMBL 6.760000228881836)
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: 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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 339.38, ALogP 2.93, HBA 6, HBD 4, PSA 102.93, QED 0.46
Compound (SMILES): O=C(CNc1cccc(F)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: LTPOSEQWPRIOGM-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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.37, ALogP 3.36, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: BTCQZFBDLCTJNW-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 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.85, ALogP 3.89, HBA 6, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): O=C(CNc1ccc(Cl)c(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: FJXAKWGPTCSFIG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 257 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: 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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.83, ALogP 3.88, HBA 5, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: FFNTUEXHFXKFTR-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 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 338.4, ALogP 2.81, HBA 6, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: OYFMCTJAJOQUMU-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.49, ALogP 2.59, HBA 7, HBD 4, PSA 128.87, QED 0.38
Compound (SMILES): O=C(CNc1ccc2cn[nH]c2c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: WYHDWGBEHMLGBC-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.41, ALogP 3.1, HBA 6, HBD 4, PSA 111.38, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: BDLBLCWMNJLLLI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 414.88, ALogP 3.84, HBA 6, HBD 4, PSA 111.8, QED 0.4
Compound (SMILES): Cc1cc2[nH]ncc2c2sc(NC(=O)CNc3ccccc3)nc12
InChIKey: NJFACZYFDXJKON-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 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.41, ALogP 3.53, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: JCAKIRPULCVXNW-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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 50 nM (pChEMBL 7.300000190734863)
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: 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 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.49, ALogP 4.34, HBA 6, HBD 4, PSA 102.93, QED 0.39
Compound (SMILES): CCC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: HCPRSMOENBWIIA-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 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 573, ALogP 6.99, HBA 6, HBD 4, PSA 111.8, QED 0.17
Compound (SMILES): CC(C)(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: RAOPEUTYHRNFHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.88, ALogP 4.66, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): Cc1ccc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)cc1
InChIKey: UMUWRRNZZXKOAY-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 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.46, ALogP 4.31, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XKPQEHCOXUTCAV-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 = 160 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: 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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.97, ALogP 5.22, HBA 7, HBD 3, PSA 109, QED 0.33
Compound (SMILES): COC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: RUXYNOSALJFQEA-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 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 458.93, ALogP 4.83, HBA 7, HBD 4, PSA 121.03, QED 0.34
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: MLCHXEPEMWHPKH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
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: 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 = 390 nM (pChEMBL 6.409999847412109)
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 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 = 186 nM (pChEMBL 6.730000019073486)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 524.96, ALogP 5.42, HBA 6, HBD 4, PSA 111.8, QED 0.27
Compound (SMILES): CC(C)(Nc1cccc(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: XNZWKYGHHJMMSZ-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 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 463.44, ALogP 4.72, HBA 6, HBD 4, PSA 120, QED 0.34
Compound (SMILES): CC(C)(Nc1ccc(F)c(F)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: CZSBCKJIACNEDI-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.41, ALogP 5.3, HBA 5, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): CC(C)(Nc1ccc(F)cc1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: RSRKFXROJZFOAM-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 437.42, ALogP 5.16, HBA 5, HBD 3, PSA 82.7, QED 0.39
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
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: 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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 508.5, ALogP 5.51, HBA 6, HBD 4, PSA 111.8, QED 0.26
Compound (SMILES): CC(C)(Nc1cccc(NS(C)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SLEACXKEUFFZPZ-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 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 512.54, ALogP 4.39, HBA 7, HBD 4, PSA 128.87, QED 0.3
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NC(=O)C2CC2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ISBMMEQKVMLOCZ-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 536.97, ALogP 6.02, HBA 6, HBD 4, PSA 111.8, QED 0.24
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: ICVWYIZCPUIPOY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 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 = 205 nM (pChEMBL 6.690000057220459)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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 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 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 564.55, ALogP 3.29, HBA 9, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CC(C)(Nc1ccc(Cl)cc1C(=O)NCC(N)=O)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: DFCKYOMLELNQJX-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 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 553.95, ALogP 3.89, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NC(=O)OCCO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: RUQCKUPFMSPOOF-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 556.95, ALogP 5.21, HBA 8, HBD 5, PSA 141.26, QED 0.21
Compound (SMILES): CNC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: YCWRVLHIXKSYQM-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 = 160 nM (pChEMBL 6.800000190734863)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.88, ALogP 5.38, HBA 6, HBD 4, PSA 102.93, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)nc1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZAVTUNDLFXKBOM-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 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 454.87, ALogP 5.07, HBA 6, HBD 3, PSA 95.59, QED 0.37
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(-n2cc[nH]c2=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: QVDUXSXBOMFTNR-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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 535.94, ALogP 5.15, HBA 7, HBD 4, PSA 120.49, QED 0.25
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: 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 = 300 nM (pChEMBL 6.519999980926514)
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 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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.96, ALogP 4.41, HBA 8, HBD 5, PSA 132.39, QED 0.22
Compound (SMILES): CON(C)C(=O)c1cc(Cl)ccc1NC(C)(C)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: WMTBTJNFWSQASI-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 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 540.96, ALogP 5.31, HBA 7, HBD 3, PSA 112.24, QED 0.29
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: 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 = 39 nM (pChEMBL 7.409999847412109)
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 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 618.06, ALogP 4.08, HBA 8, HBD 5, PSA 171.96, QED 0.18
Compound (SMILES): O=C(CNc1ccccc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: RJHCSTPLDKBDIC-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 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.38, ALogP 3.22, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): O=C(CNc1ccc(F)cc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: PBTRJCXITCUKHK-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 341.37, ALogP 3.36, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: QILDHEURHSGJQY-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.43, ALogP 3.18, HBA 6, HBD 4, PSA 111.8, QED 0.42
Compound (SMILES): NC(=O)CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: UBGXMRPQIYVDEN-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 396.43, ALogP 2.17, HBA 7, HBD 5, PSA 146.02, QED 0.34
Compound (SMILES): COc1cccc(NC(CC(N)=O)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: OUQJVOKQUDFUHE-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 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.46, ALogP 2.48, HBA 7, HBD 4, PSA 135.02, QED 0.37
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1CCCN1c1ccc(Cl)cc1
InChIKey: WPUAUVLQGGVTCY-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 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.89, ALogP 4.43, HBA 5, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCC1
InChIKey: JIUQQBHMLCPYSQ-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 397.89, ALogP 4.8, HBA 5, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCC1
InChIKey: NDXNILZHRORWQJ-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.92, ALogP 5.19, HBA 5, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCCC1
InChIKey: MUZVHXFGAFSONK-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 = 245 nM (pChEMBL 6.610000133514404)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 317 nM (pChEMBL 6.5)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
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 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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 365.42, ALogP 3.46, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: WXUROLRKIQYKKU-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.95, ALogP 4.97, HBA 7, HBD 3, PSA 109, QED 0.34
Compound (SMILES): CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: FVEIPMUKOTZXBA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: 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 = 128 nM (pChEMBL 6.889999866485596)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 456.96, ALogP 5, HBA 6, HBD 4, PSA 111.8, QED 0.33
Compound (SMILES): CCCNC(=O)c1c(O)nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c12
InChIKey: RXWVJWOESJPPGY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 353.34, ALogP 0.81, HBA 7, HBD 4, PSA 141.06, QED 0.43
Compound (SMILES): CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12
InChIKey: HCMNNEQORWFSAR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 369.38, ALogP 1.18, HBA 7, HBD 3, PSA 123.74, QED 0.63
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: UVBNHRSNTOHLMQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 376.81, ALogP 3.59, HBA 5, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(-c3ccccc3)c(O)nn12
InChIKey: XWLWUKXNFMXYCJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 344.33, ALogP 2.33, HBA 6, HBD 3, PSA 111.96, QED 0.45
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccccc1
InChIKey: FUZWERYMQJGZTH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 2.94, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(Cc3ccccn3)cnn12
InChIKey: JZTTXXBFKZWAOU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.4, HBA 6, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(Cc3ccccc3)c(O)nn12
InChIKey: IFALSQHRJLJASE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 358.36, ALogP 2.26, HBA 6, HBD 3, PSA 111.96, QED 0.46