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Compound Detail

CHEMBL1641990

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

Basic Information

ChEMBL ID CHEMBL1641990
Phase Preclinical
Structure Type MOL
InChI Key XHVSLCCGZVJESA-QPJJXVBHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
4.67
ALogP
5
HBA
2
HBD
81.0
PSA (Ų)
0.53
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 C22H20BrN5O
MW 450.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.82 6.82 150.0 1
Myosin light chain kinase, smooth muscle
CHEMBL2428
 IC50 4.63 4.63 23600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 150.0 nM 6.82 Inhibition of EGFR by HTRF assay 21130659
Myosin light chain kinase, smooth muscle IC50 = 23600.0 nM 4.63 Inhibition of MLCK by HTRF assay 21130659

Literature References

PubMed DOI Target Context # Activities
21130659 10.1016/j.bmc.2010.11.007 NON-PROTEIN TARGET 39
21130659 10.1016/j.bmc.2010.11.007 Unchecked 5
21130659 10.1016/j.bmc.2010.11.007 Mitogen-activated protein kinase 3 2
21130659 10.1016/j.bmc.2010.11.007 Myosin light chain kinase, smooth muscle 2
21130659 10.1016/j.bmc.2010.11.007 Epidermal growth factor receptor 2
21130659 10.1016/j.bmc.2010.11.007 HOP-62 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H2228 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H1355 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H1734 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H28 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H1792 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H2009 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H647 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H1563 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H1395 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H2030 1
21130659 10.1016/j.bmc.2010.11.007 A549 1
21130659 10.1016/j.bmc.2010.11.007 Calu-3 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H1437 1
21130659 10.1016/j.bmc.2010.11.007 NCI-H1975 1

Data from ChEMBL 36 via Core Engine