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Compound Detail

CHEMBL379713

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Cl.Cl.Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379713
Phase Preclinical
Structure Type MOL
InChI Key NLUABZCUUKEAFW-XEBZZKOLSA-N
Parent Compound CHEMBL379858
Active Moiety CHEMBL379858
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

468.4
MW (Da)
3.40
ALogP
6
HBA
3
HBD
85.2
PSA (Ų)
0.40
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 C22H24BrCl2N5O2
MW 541.28
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.38

Activity Summary

IC50 14 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.85 5.85 1400.0 1
HT-29
CHEMBL384
 IC50 5.72 5.72 1900.0 1
HEK293
CHEMBL614818
 IC50 5.72 5.72 1900.0 1
Huh-7
CHEMBL614039
 IC50 5.7 5.7 2000.0 1
HCT-116
CHEMBL394
 IC50 5.29 5.29 5100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.29 5.29 5100.0 1
Aryl hydrocarbon receptor
CHEMBL3201
 IC50 5.27 5.27 5400.0 1
BP8
CHEMBL613843
 IC50 5.27 5.27 5400.0 1
PC-3
CHEMBL390
 IC50 5.22 5.22 6000.0 1
A549
CHEMBL392
 IC50 5.22 5.22 6000.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.22 5.205 6000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 1400.0 nM 5.85 Survival of mouse F1 cells after 48 hrs by MTS reduction assay 16854069
HEK293 IC50 = 1900.0 nM 5.72 Survival of human HEK293 cells after 48 hrs by MTS reduction assay 16854069
HT-29 IC50 = 1900.0 nM 5.72 Survival of human HT29 cells after 48 hrs by MTS reduction assay 16854069
Huh-7 IC50 = 2000.0 nM 5.7 Survival of human Huh7 cells after 48 hrs by MTS reduction assay 16854069
HCT-116 IC50 = 5100.0 nM 5.29 Survival of human HCT116 cells after 48 hrs by MTS reduction assay 16854069
MDA-MB-231 IC50 = 5100.0 nM 5.29 Survival of human MDA-MB-231 cells after 48 hrs by MTS reduction assay 16854069
BP8 IC50 = 5400.0 nM 5.27 Survival of mouse AhR -/- BP8 cells after 48 hrs by MTS reduction assay 16854069
Aryl hydrocarbon receptor IC50 = 5400.0 nM 5.27 Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay 16854069
PC-3 IC50 = 6000.0 nM 5.22 Survival of human PC3 cells after 48 hrs by MTS reduction assay 16854069
A549 IC50 = 6000.0 nM 5.22 Survival of human A549 cells after 48 hrs by MTS reduction assay 16854069
SH-SY5Y IC50 = 6000.0 nM 5.22 Survival of human SH-SY5Y cells after 48 hrs by MTS reduction assay 16854069
SH-SY5Y IC50 = 6000.0 nM 5.22 Survival of human SH-SY5Y cells after 24 hrs by MTS reduction assay 16854069
SH-SY5Y IC50 = 6200.0 nM 5.21 Death of human SH-SY5Y cells in absence of 20 uM Q-VD-OPh by MTS reduction assay 16854069
SH-SY5Y IC50 = 6800.0 nM 5.17 Death of human SH-SY5Y cells in presence of 20 uM Q-VD-OPh by MTS reduction assa... 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 HT-29 1
16854069 10.1021/jm060314i HCT-116 1
16854069 10.1021/jm060314i MDA-MB-231 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