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Compound Detail

CHEMBL211430

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Cl.Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211430
Phase Preclinical
Structure Type MOL
InChI Key LMLGODGKMLZANI-ZFUDNRMFSA-N
Parent Compound CHEMBL211429
Active Moiety CHEMBL211429
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

453.3
MW (Da)
4.59
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22BrClN4O2
MW 489.80
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.41

Activity Summary

IC50 10 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 5.7 5.5867 2000.0 3
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.52 5.52 3000.0 1
B16
CHEMBL381
 IC50 5.51 5.51 3100.0 1
HCT-116
CHEMBL394
 IC50 5.42 5.42 3800.0 1
HT-29
CHEMBL384
 IC50 4.98 4.98 10400.0 1
Huh-7
CHEMBL614039
 IC50 4.87 4.87 13600.0 1
A549
CHEMBL392
 IC50 4.8 4.8 16000.0 1
PC-3
CHEMBL390
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 2000.0 nM 5.7 Survival of human SH-SY5Y cells after 48 hrs by MTS reduction assay 16854069
SH-SY5Y IC50 = 2800.0 nM 5.55 Death of human SH-SY5Y cells in absence of 20 uM Q-VD-OPh by MTS reduction assay 16854069
Glycogen synthase kinase-3 IC50 = 3000.0 nM 5.52 Inhibition of porcine brain GSK3alpha/beta 16854069
B16 IC50 = 3100.0 nM 5.51 Survival of mouse F1 cells after 48 hrs by MTS reduction assay 16854069
SH-SY5Y IC50 = 3100.0 nM 5.51 Survival of human SH-SY5Y cells after 24 hrs by MTS reduction assay 16854069
HCT-116 IC50 = 3800.0 nM 5.42 Survival of human HCT116 cells after 48 hrs by MTS reduction assay 16854069
HT-29 IC50 = 10400.0 nM 4.98 Survival of human HT29 cells after 48 hrs by MTS reduction assay 16854069
Huh-7 IC50 = 13600.0 nM 4.87 Survival of human Huh7 cells after 48 hrs by MTS reduction assay 16854069
A549 IC50 = 16000.0 nM 4.8 Survival of human A549 cells after 48 hrs by MTS reduction assay 16854069
PC-3 IC50 = 30000.0 nM 4.52 Survival of human PC3 cells after 48 hrs by MTS reduction assay 16854069

Literature References

PubMed DOI Target Context # Activities
16854069 10.1021/jm060314i SH-SY5Y 6
16854069 10.1021/jm060314i HEK293 1
16854069 10.1021/jm060314i Huh-7 1
16854069 10.1021/jm060314i B16 1
16854069 10.1021/jm060314i BP8 1
16854069 10.1021/jm060314i Aryl hydrocarbon receptor 1
16854069 10.1021/jm060314i PC-3 1
16854069 10.1021/jm060314i A549 1
16854069 10.1021/jm060314i MDA-MB-231 1
16854069 10.1021/jm060314i HCT-116 1
16854069 10.1021/jm060314i HT-29 1
16854069 10.1021/jm060314i Glycogen synthase kinase-3 1
16854069 10.1021/jm060314i Cyclin-dependent kinase 5/CDK5 activator 1 1
16854069 10.1021/jm060314i Unchecked 1

Data from ChEMBL 36 via Core Engine