lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNc1cccc(Cl)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: YVDTZZBDFFEFKK-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.83, ALogP 3.88, HBA 5, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: YJJUWEQVCJXIPR-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 = 372 nM (pChEMBL 6.429999828338623)
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: 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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.4, ALogP 2.81, HBA 6, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): O=C(CNc1ccc2[nH]ncc2c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: XYLPPAUDPGNXNI-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.41, ALogP 3.1, HBA 6, HBD 4, PSA 111.38, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: OYFMCTJAJOQUMU-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 = 224 nM (pChEMBL 6.650000095367432)
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: 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 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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 414.88, ALogP 3.84, HBA 6, HBD 4, PSA 111.8, QED 0.4
Compound (SMILES): O=C(CNc1ccccc1)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: GWVIAICRRQXYCV-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.38, ALogP 4.24, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): Cc1cc2[nH]ncc2c2sc(NC(=O)CNc3ccccc3)nc12
InChIKey: NJFACZYFDXJKON-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.41, ALogP 3.53, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COc1cccc(NC(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: WXPURLUJNBIBDM-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 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.43, ALogP 3.62, HBA 6, HBD 3, PSA 91.93, QED 0.5
Compound (SMILES): CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: JCAKIRPULCVXNW-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 = 47 nM (pChEMBL 7.329999923706055)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: 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 = 137 nM (pChEMBL 6.860000133514404)
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: 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 = 372 nM (pChEMBL 6.429999828338623)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 367.43, ALogP 3.71, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): COc1cccc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: BQDBDCYGWMFDMW-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.46, ALogP 4.01, HBA 6, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: UWZBUGMYQWUJLU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
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: 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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 365.46, ALogP 4.31, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): COc1ccc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)cc1
InChIKey: FEDBUUAEZQTLPA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.46, ALogP 4.01, HBA 6, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): CC(C)(Nc1cccc(F)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: PSLWACJBQOMLFU-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 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.43, ALogP 4.14, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): COc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: KSNHKWDZFAUJQW-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 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.91, ALogP 4.66, HBA 6, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XKPQEHCOXUTCAV-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 = 107 nM (pChEMBL 6.96999979019165)
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: 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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 471.97, ALogP 5.22, HBA 7, HBD 3, PSA 109, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1F
InChIKey: GICFUATVXISTTC-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 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.49, ALogP 4.32, HBA 7, HBD 3, PSA 109, QED 0.38
Compound (SMILES): COC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: RUXYNOSALJFQEA-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 = 426 nM (pChEMBL 6.369999885559082)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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: 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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.44, ALogP 4.72, HBA 6, HBD 4, PSA 120, QED 0.34
Compound (SMILES): CC(C)(Nc1cccc(F)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: DAXHETJCFXHCGP-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 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.42, ALogP 5.16, HBA 5, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): CC(C)(Nc1ccc(F)c(F)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: CZSBCKJIACNEDI-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 = 335 nM (pChEMBL 6.46999979019165)
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: 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 = 302 nM (pChEMBL 6.519999980926514)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
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: 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 = 171 nM (pChEMBL 6.769999980926514)
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: 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 = 154 nM (pChEMBL 6.809999942779541)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 498.51, ALogP 3.67, HBA 7, HBD 4, PSA 142.86, QED 0.33
Compound (SMILES): CC(C)(Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: WAGKTJSLNCUXJM-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 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.46, ALogP 4.19, HBA 6, HBD 5, PSA 131.35, QED 0.27
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: 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 = 247 nM (pChEMBL 6.610000133514404)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 9.9 nM (pChEMBL 8)
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: 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 = 66 nM (pChEMBL 7.179999828338623)
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: 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 = 449 nM (pChEMBL 6.349999904632568)
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: 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 = 225 nM (pChEMBL 6.650000095367432)
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 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 = 365 nM (pChEMBL 6.440000057220459)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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: 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 = 347 nM (pChEMBL 6.460000038146973)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 65 nM (pChEMBL 7.190000057220459)
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: 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 = 142 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: 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 = 391 nM (pChEMBL 6.409999847412109)
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: 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 = 118 nM (pChEMBL 6.929999828338623)
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: 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 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: 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 = 412 nM (pChEMBL 6.380000114440918)
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: 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 = 205 nM (pChEMBL 6.690000057220459)
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: 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 = 55 nM (pChEMBL 7.260000228881836)
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: 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 = 364 nM (pChEMBL 6.440000057220459)
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: 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 = 320 nM (pChEMBL 6.5)
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: 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 = 100 nM (pChEMBL 7)
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: 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 = 83 nM (pChEMBL 7.079999923706055)
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: 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 = 154 nM (pChEMBL 6.809999942779541)
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 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 = 486 nM (pChEMBL 6.309999942779541)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
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: 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 = 168 nM (pChEMBL 6.78000020980835)
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: 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 = 141 nM (pChEMBL 6.849999904632568)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 456.96, ALogP 5, HBA 6, HBD 4, PSA 111.8, QED 0.33
Compound (SMILES): O=C(NCC1CCCNC1)c1ccnc2nc[nH]c12
InChIKey: BBRWBICHXPIORW-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 259.31, ALogP 0.69, HBA 4, HBD 3, PSA 82.7, QED 0.76
Compound (SMILES): O=C(NCC1CNC1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: FLKWPHGNIGBZOP-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 313.39, ALogP 1.64, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)c1ccnc2nc(Cc3cccs3)[nH]c12
InChIKey: KZGINSXQBZOJCR-GFCCVEGCSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.47, ALogP 2.34, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): O=C(NC1CCNC1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: ICMKPMDIXDPAJY-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.39, ALogP 1.78, HBA 5, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](NC(=O)c2ccnc3nc(C4CC4)[nH]c23)CC1
InChIKey: GAKHNZCPRFLLCT-CTYIDZIISA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 413.52, ALogP 3.65, HBA 5, HBD 3, PSA 109, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCCCC4)s3)[nH]c12
InChIKey: BQTQQPCHTJIJOI-AWEZNQCLSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.55, ALogP 3.16, HBA 6, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): NC[C@H]1CC[C@H](CNC(=O)c2ccnc3nc(C4CC5CCC4C5)[nH]c23)CC1
InChIKey: GBOWSHXBCIUEIK-NDHUZOIRSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.52, ALogP 3.36, HBA 4, HBD 3, PSA 96.69, QED 0.74
Compound (SMILES): O=C(NCC[C@@H]1CCCNC1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: FWTUJSPGGAHOLP-LBPRGKRZSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 355.47, ALogP 2.81, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCCC(O)C4)s3)[nH]c12
InChIKey: DJSKIRLWTGRFOT-LSLKUGRBSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.55, ALogP 2.13, HBA 7, HBD 4, PSA 106.17, QED 0.51
Compound (SMILES): O=C(c1nc2nccc(C(=O)N[C@H]3CCCNC3)c2[nH]1)c1cccs1
InChIKey: WHOHNHNEMAVIBQ-JTQLQIEISA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.42, ALogP 1.73, HBA 6, HBD 3, PSA 99.77, QED 0.62
Compound (SMILES): O=C(NCC1CCCCN1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: BMELPQFXOCANFZ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 341.44, ALogP 2.56, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=C(NCC[C@H]1CCCNC1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: FWTUJSPGGAHOLP-GFCCVEGCSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.47, ALogP 2.81, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(Br)s3)[nH]c12
InChIKey: LXQQWSQCMOECIX-VIFPVBQESA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.31, ALogP 2.93, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): O=C(NCCc1c[nH]cn1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: DQDBPSGERGZEHH-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.4, ALogP 2.38, HBA 5, HBD 3, PSA 99.35, QED 0.52
Compound (SMILES): O=C(NC[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(Br)s3)[nH]c12
InChIKey: RMGONWBCZPDODX-JTQLQIEISA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.34, ALogP 3.18, HBA 5, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(C(O)c3cccs3)[nH]c12
InChIKey: HQLJPPUIBDYWOD-XLLULAGJSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.44, ALogP 1.58, HBA 6, HBD 4, PSA 102.93, QED 0.57
Compound (SMILES): NC12CC3CC(C1)CC(NC(=O)c1ccnc4[nH]cnc14)(C3)C2
InChIKey: CBSKVVLFOFZJIX-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.39, ALogP 1.74, HBA 4, HBD 3, PSA 96.69, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CCCNC1)c1ccnc2nc(C(O)c3cccs3)[nH]c12
InChIKey: IPSCYPOVUIFDIG-VPHXOMNUSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.47, ALogP 1.83, HBA 6, HBD 4, PSA 102.93, QED 0.55
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)c1ccnc2nc(-c3ccc(Br)s3)[nH]c12
InChIKey: RMGONWBCZPDODX-SNVBAGLBSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.34, ALogP 3.18, HBA 5, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): O=C(c1nc2nccc(C(=O)NC[C@H]3CCCNC3)c2[nH]1)c1cccs1
InChIKey: YFLPYQXSTGEUEL-NSHDSACASA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.45, ALogP 1.98, HBA 6, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCNCC4)o3)[nH]c12
InChIKey: TYCSQZDWDHNBNC-CYBMUJFWSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.47, ALogP 1.11, HBA 7, HBD 4, PSA 111.11, QED 0.52
Compound (SMILES): NC1CCCN(c2ccnc3[nH]ccc23)C1
InChIKey: VGPQBNMYDOGGIH-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 216.29, ALogP 1.49, HBA 3, HBD 2, PSA 57.94, QED 0.76
Compound (SMILES): O=C(NC1CCCNC1)c1ccnc2nc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: JINGDMDMXXTIJH-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.83, ALogP 2.76, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): NC1CCCC(NC(=O)c2ccnc3nc[nH]c23)C1
InChIKey: FOSHSBKIANUKKV-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.31, ALogP 0.96, HBA 4, HBD 3, PSA 96.69, QED 0.75
Compound (SMILES): O=C(NCCCc1ncc[nH]1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: IQNOAHGASRQODJ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.42, ALogP 2.77, HBA 5, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cc(N4CCC(O)C4)cs3)[nH]c12
InChIKey: BPDWULHLPNCDQC-NBFOIZRFSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.52, ALogP 1.74, HBA 7, HBD 4, PSA 106.17, QED 0.52