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Compound Detail

CHEMBL4214539

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O=C(Cc1ccc(Cl)cc1)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214539
Phase Preclinical
Structure Type MOL
InChI Key NCCGYJLNZVCYJX-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

434.7
MW (Da)
3.27
ALogP
4
HBA
1
HBD
65.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17BrClN5O
MW 434.72
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.75 7.75 18.0 1
Z-138
CHEMBL4483276
 IC50 5.17 5.17 6800.0 1
Unchecked
CHEMBL612545
 IC50 5.11 4.925 7800.0 2
JeKo-1
CHEMBL4296445
 IC50 5.06 5.06 8700.0 1
JVM-2
CHEMBL2366359
 IC50 5.0 5.0 9900.0 1
Maver1
CHEMBL4483260
 IC50 4.73 4.73 18500.0 1
PC-3
CHEMBL390
 IC50 4.68 4.68 21100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 18.0 nM 7.75 Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45... 28704757
Z-138 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human Z138 cells after 72 hrs by CellTiter Gl... 28704757
Unchecked IC50 = 7800.0 nM 5.11 Antiproliferative activity against human SP49 cells after 72 hrs by CellTiter Gl... 28704757
JeKo-1 IC50 = 8700.0 nM 5.06 Antiproliferative activity against human JeKo1 cells after 72 hrs by CellTiter G... 28704757
JVM-2 IC50 = 9900.0 nM 5.0 Antiproliferative activity against human JVM2 cells after 72 hrs by CellTiter Gl... 28704757
Unchecked IC50 = 18100.0 nM 4.74 Antiproliferative activity against human Mino cells after 72 hrs by CellTiter Gl... 28704757
Maver1 IC50 = 18500.0 nM 4.73 Antiproliferative activity against human Maver1 cells after 72 hrs by CellTiter ... 28704757
PC-3 IC50 = 21100.0 nM 4.68 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30151089

Literature References

PubMed DOI Target Context # Activities
28704757 10.1016/j.ejmech.2017.06.067 Unchecked 2
28704757 10.1016/j.ejmech.2017.06.067 RAC-alpha serine/threonine-protein kinase 1
28704757 10.1016/j.ejmech.2017.06.067 JVM-2 1
28704757 10.1016/j.ejmech.2017.06.067 Maver1 1
28704757 10.1016/j.ejmech.2017.06.067 Z-138 1
28704757 10.1016/j.ejmech.2017.06.067 JeKo-1 1
30151089 10.1039/C8MD00197A PC-3 1
30151089 10.1039/C8MD00197A RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine