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Compound Detail

CHEMBL2206014

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O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206014
Phase Preclinical
Structure Type MOL
InChI Key MPIHOJMBMIMKAJ-KMKOMSMNSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
5.06
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8Br2ClNO2
MW 429.50
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.37

Activity Summary

IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.0 7.91 10.0 2
Gamma-secretase
CHEMBL2094135
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition of recombinant LRRK2 G2019S mutant (unknown origin) using gamma-32P-A... 25219901
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 15.0 nM 7.82 Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as... 25219901
Gamma-secretase IC50 = 15000.0 nM 4.82 Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as in... 23107479

Literature References

PubMed DOI Target Context # Activities
25219901 10.1016/j.bmcl.2014.08.049 Danio rerio 5
25219901 10.1016/j.bmcl.2014.08.049 Leucine-rich repeat serine/threonine-protein kinase 2 4
25219901 10.1016/j.bmcl.2014.08.049 Glycogen synthase kinase-3 beta 2
25219901 10.1016/j.bmcl.2014.08.049 RAF proto-oncogene serine/threonine-protein kinase 1
25219901 10.1016/j.bmcl.2014.08.049 Mitogen-activated protein kinase 14 1
25219901 10.1016/j.bmcl.2014.08.049 Serine/threonine-protein kinase PAK 2 1
25219901 10.1016/j.bmcl.2014.08.049 Serine/threonine-protein kinase PAK 4 1
25219901 10.1016/j.bmcl.2014.08.049 3-phosphoinositide-dependent protein kinase 1 1
25219901 10.1016/j.bmcl.2014.08.049 Serine/threonine-protein kinase pim-2 1
25219901 10.1016/j.bmcl.2014.08.049 Unchecked 1
25219901 10.1016/j.bmcl.2014.08.049 Protein kinase C beta type 1
25219901 10.1016/j.bmcl.2014.08.049 Serine/threonine-protein kinase PLK1 1
23107479 10.1016/j.bmcl.2012.10.016 H4 1
25219901 10.1016/j.bmcl.2014.08.049 Rho-associated protein kinase 1 1
25219901 10.1016/j.bmcl.2014.08.049 Serine/threonine-protein kinase Sgk1 1
25219901 10.1016/j.bmcl.2014.08.049 Serine/threonine-protein kinase SIK1 1
25219901 10.1016/j.bmcl.2014.08.049 Proto-oncogene tyrosine-protein kinase Src 1
25219901 10.1016/j.bmcl.2014.08.049 Serine/threonine-protein kinase TAO2 1
25219901 10.1016/j.bmcl.2014.08.049 High affinity nerve growth factor receptor 1
23107479 10.1016/j.bmcl.2012.10.016 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine