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Compound Detail

CHEMBL1641989

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CN(C)CCCC(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641989
Phase Preclinical
Structure Type MOL
InChI Key JFEJSBHDIHUJSI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
4.89
ALogP
5
HBA
2
HBD
81.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22BrN5O
MW 452.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 5.39 5.39 4100.0 1
Myosin light chain kinase, smooth muscle
CHEMBL2428
 IC50 4.6 4.6 25100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 4100.0 nM 5.39 Inhibition of EGFR by HTRF assay 21130659
Myosin light chain kinase, smooth muscle IC50 = 25100.0 nM 4.6 Inhibition of MLCK by HTRF assay 21130659

Literature References

PubMed DOI Target Context # Activities
21130659 10.1016/j.bmc.2010.11.007 Unchecked 5
21130659 10.1016/j.bmc.2010.11.007 Myosin light chain kinase, smooth muscle 2
21130659 10.1016/j.bmc.2010.11.007 Mitogen-activated protein kinase 3 2
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase MARK2 1
21130659 10.1016/j.bmc.2010.11.007 MAP kinase-interacting serine/threonine-protein kinase 2 1
21130659 10.1016/j.bmc.2010.11.007 Epidermal growth factor receptor 1
21130659 10.1016/j.bmc.2010.11.007 Rho-associated protein kinase 2 1
21130659 10.1016/j.bmc.2010.11.007 Protein kinase C zeta type 1
21130659 10.1016/j.bmc.2010.11.007 MAP kinase-activated protein kinase 2 1
21130659 10.1016/j.bmc.2010.11.007 MAP kinase-activated protein kinase 5 1
21130659 10.1016/j.bmc.2010.11.007 Glycogen synthase kinase-3 beta 1
21130659 10.1016/j.bmc.2010.11.007 Cyclin-dependent kinase 2/cyclin A 1
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase STK11 1
21130659 10.1016/j.bmc.2010.11.007 Casein kinase I isoform alpha 1
21130659 10.1016/j.bmc.2010.11.007 Mitogen-activated protein kinase 10 1
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase Nek2 1
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase Nek6 1
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase PAK 6 1
21130659 10.1016/j.bmc.2010.11.007 Ephrin type-B receptor 3 1
21130659 10.1016/j.bmc.2010.11.007 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1

Data from ChEMBL 36 via Core Engine