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Compound Detail

CHEMBL1807446

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Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1807446
Phase Preclinical
Structure Type MOL
InChI Key CQPNJQRTSADQCI-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.21
ALogP
6
HBA
2
HBD
88.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N5O2
MW 425.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.4 8.4 4.0 2
Mitogen-activated protein kinase 11
CHEMBL3961
 IC50 7.72 7.72 19.0 1
PBMC
CHEMBL613107
 IC50 7.68 7.2767 21.0 3
Blood
CHEMBL613408
 IC50 6.42 6.42 382.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2300.0 ng.hr.mL-1 Rattus norvegicus
CL 0.08 nmol/min/mg Homo sapiens
Cmax 1767.37 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 4.0 nM 8.4 Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli usin... 21705217
Mitogen-activated protein kinase 14 IC50 = 4.0 nM 8.4 Inhibition of P38alpha MAPK (unknown origin) 31445234
Mitogen-activated protein kinase 11 IC50 = 19.0 nM 7.72 Inhibition of p38beta 21705217
PBMC IC50 = 21.0 nM 7.68 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 21705217
PBMC IC50 = 41.0 nM 7.39 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 21705217
PBMC IC50 = 173.0 nM 6.76 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 21705217
Blood IC50 = 382.0 nM 6.42 Antiinflammatory activity in monkey whole blood assessed as inhibition of LPS-in... 21705217

Literature References

PubMed DOI Target Context # Activities
21705217 10.1016/j.bmcl.2011.05.091 Unchecked 5
21705217 10.1016/j.bmcl.2011.05.091 PBMC 5
21705217 10.1016/j.bmcl.2011.05.091 Rattus norvegicus 4
21705217 10.1016/j.bmcl.2011.05.091 Mus musculus 2
21705217 10.1016/j.bmcl.2011.05.091 Tyrosine-protein kinase JAK3 1
21705217 10.1016/j.bmcl.2011.05.091 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
21705217 10.1016/j.bmcl.2011.05.091 Protein kinase C delta type 1
21705217 10.1016/j.bmcl.2011.05.091 Protein kinase C alpha type 1
31445234 10.1016/j.ejmech.2019.111624 Mitogen-activated protein kinase 14 1
21705217 10.1016/j.bmcl.2011.05.091 Hepatocyte growth factor receptor 1
21705217 10.1016/j.bmcl.2011.05.091 Tyrosine-protein kinase Lck 1
21705217 10.1016/j.bmcl.2011.05.091 Mitogen-activated protein kinase 8 1
21705217 10.1016/j.bmcl.2011.05.091 Mitogen-activated protein kinase 13 1
21705217 10.1016/j.bmcl.2011.05.091 Insulin-like growth factor 1 receptor 1
21705217 10.1016/j.bmcl.2011.05.091 Receptor tyrosine-protein kinase erbB-2 1
21705217 10.1016/j.bmcl.2011.05.091 Epidermal growth factor receptor 1
21705217 10.1016/j.bmcl.2011.05.091 Fibroblast growth factor receptor 1 1
21705217 10.1016/j.bmcl.2011.05.091 Tyrosine-protein kinase ITK/TSK 1
21705217 10.1016/j.bmcl.2011.05.091 Cyclin-dependent kinase 2 1
21705217 10.1016/j.bmcl.2011.05.091 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine