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Compound Detail

CHEMBL4439133

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Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCN3)[nH]c(=O)c2s1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439133
Phase Preclinical
Structure Type MOL
InChI Key KCGPTAZDEINSOJ-XRIOVQLTSA-N
Parent Compound CHEMBL4471906
Active Moiety CHEMBL4471906
12
Targets
15
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.50
ALogP
5
HBA
3
HBD
86.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19Cl2N5OS
MW 388.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.14

Activity Summary

IC50 13 meas. best 9.39
EC50 1 meas. best 6.89
Kd 1 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)
CHEMBL2111377
 IC50 9.39 8.5567 0.4 3
Cell division cycle 7-related protein kinase
CHEMBL5443
 Kd 8.71 8.71 2.0 1
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 7.44 7.44 36.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.23 7.23 59.0 1
Myotonin-protein kinase
CHEMBL5320
 IC50 7.19 7.19 64.6 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.11 7.11 78.6 1
COLO 205
CHEMBL614561
 EC50 6.89 6.89 130.0 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 IC50 6.75 6.75 176.0 1
Death-associated protein kinase 1
CHEMBL2558
 IC50 6.69 6.69 203.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.51 6.51 310.0 1
CDK8/Cyclin C
CHEMBL3038474
 IC50 6.46 6.46 351.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.38 6.38 420.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.19 5.19 6500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1350.0 ng.hr.mL-1 Mus musculus
Cmax 3100.82 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 0.41 nM 9.39 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 0.44 nM 9.36 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
Cell division cycle 7-related protein kinase Kd = 1.96 nM 8.71 Inhibition of ATP-specific reporter probe binding to CDC7 (unknown origin) asses... 31895562
Cell division cycle 7-related protein kinase IC50 = 36.0 nM 7.44 Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphoryl... 31895562
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 59.0 nM 7.23 Inhibition of recombinant full-length human GST-tagged DYRK1A expressed in bacul... 31895562
Myotonin-protein kinase IC50 = 64.6 nM 7.19 Inhibition of kinase tracer 236 binding to recombinant full-length human GST-tag... 31895562
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 78.6 nM 7.11 Inhibition of recombinant full-length human GST-tagged DYRK1B expressed in bacul... 31895562
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 120.0 nM 6.92 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
COLO 205 EC50 = 130.0 nM 6.89 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31895562
Homeodomain-interacting protein kinase 4 IC50 = 176.0 nM 6.75 Inhibition of recombinant full-length human N-terminal GST-tagged HIPK4 expresse... 31895562
Death-associated protein kinase 1 IC50 = 203.0 nM 6.69 Inhibition of recombinant human N-terminal GST-tagged DAPK1 catalytic domain (1 ... 31895562
Dual specificity protein kinase CLK1 IC50 = 310.0 nM 6.51 Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 res... 31895562
CDK8/Cyclin C IC50 = 351.0 nM 6.46 Inhibition of kinase tracer 236 binding to recombinant full-length human His-tag... 31895562
Rho-associated protein kinase 1 IC50 = 420.0 nM 6.38 Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 resid... 31895562
Cyclin-dependent kinase 2/cyclin E1 IC50 = 6500.0 nM 5.19 Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/C... 31895562

Literature References

PubMed DOI Target Context # Activities
31895562 10.1021/acs.jmedchem.9b01427 Mus musculus 4
31895562 10.1021/acs.jmedchem.9b01427 Cell division cycle 7-related protein kinase 4
31895562 10.1021/acs.jmedchem.9b01427 ADMET 3
31895562 10.1021/acs.jmedchem.9b01427 Unchecked 3
31895562 10.1021/acs.jmedchem.9b01427 CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 3
31895562 10.1021/acs.jmedchem.9b01427 Myotonin-protein kinase 2
31895562 10.1021/acs.jmedchem.9b01427 Death-associated protein kinase 1 2
31895562 10.1021/acs.jmedchem.9b01427 CDK8/Cyclin C 2
31895562 10.1021/acs.jmedchem.9b01427 Casein kinase I isoform gamma-2 2
31895562 10.1021/acs.jmedchem.9b01427 Homeodomain-interacting protein kinase 4 2
31895562 10.1021/acs.jmedchem.9b01427 Dual specificity protein kinase CLK2 2
31895562 10.1021/acs.jmedchem.9b01427 Glycogen synthase kinase-3 beta 2
31895562 10.1021/acs.jmedchem.9b01427 Glycogen synthase kinase-3 alpha 2
31895562 10.1021/acs.jmedchem.9b01427 CDK9/cyclin T1 2
31895562 10.1021/acs.jmedchem.9b01427 Death-associated protein kinase 3 2
31895562 10.1021/acs.jmedchem.9b01427 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
31895562 10.1021/acs.jmedchem.9b01427 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
31895562 10.1021/acs.jmedchem.9b01427 Serine/threonine-protein kinase 17A 2
31895562 10.1021/acs.jmedchem.9b01427 Dual specificity protein kinase CLK4 2
31895562 10.1021/acs.jmedchem.9b01427 COLO 205 2

Data from ChEMBL 36 via Core Engine