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Compound Detail

CHEMBL1641992

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CN1CCN(CCC(=O)Nc2ccc3c(C#N)cnc(Nc4cccc(Br)c4)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641992
Phase Preclinical
Structure Type MOL
InChI Key NUEIZCVGJKOLIS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
4.19
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.54
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 C24H25BrN6O
MW 493.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 5.89 5.89 1300.0 1
Myosin light chain kinase, smooth muscle
CHEMBL2428
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1300.0 nM 5.89 Inhibition of EGFR by HTRF assay 21130659
Myosin light chain kinase, smooth muscle IC50 = 8700.0 nM 5.06 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 3
21130659 10.1016/j.bmc.2010.11.007 Mitogen-activated protein kinase 3 2
21130659 10.1016/j.bmc.2010.11.007 Tyrosine-protein kinase SYK 1
21130659 10.1016/j.bmc.2010.11.007 Insulin-like growth factor 1 receptor 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 Protein kinase C alpha type 1
21130659 10.1016/j.bmc.2010.11.007 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase PLK1 1
21130659 10.1016/j.bmc.2010.11.007 Receptor tyrosine-protein kinase erbB-4 1
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase pim-1 1
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase BRSK1 1
21130659 10.1016/j.bmc.2010.11.007 Serine/threonine-protein kinase Chk2 1
21130659 10.1016/j.bmc.2010.11.007 Epidermal growth factor receptor 1
21130659 10.1016/j.bmc.2010.11.007 Proto-oncogene tyrosine-protein kinase Src 1
21130659 10.1016/j.bmc.2010.11.007 Misshapen-like kinase 1 1
21130659 10.1016/j.bmc.2010.11.007 Calcium/calmodulin-dependent protein kinase type 1 1
21130659 10.1016/j.bmc.2010.11.007 Tyrosine-protein kinase Lck 1
21130659 10.1016/j.bmc.2010.11.007 Tyrosine-protein kinase Yes 1
21130659 10.1016/j.bmc.2010.11.007 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine