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Compound Detail

CHEMBL213077

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CN(C)CCO/N=C1/C(c2c(O)n(C)c3c(Br)cccc23)=Nc2ccccc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213077
Phase Preclinical
Structure Type MOL
InChI Key MDQBJJXKGUYGFC-NDUABGMUSA-N
Parent Compound CHEMBL208540
Active Moiety CHEMBL208540
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

441.3
MW (Da)
4.06
ALogP
6
HBA
1
HBD
62.4
PSA (Ų)
0.48
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 C21H22BrClN4O2
MW 477.79
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.45

Activity Summary

IC50 13 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.27 5.27 5400.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.05 4.8967 9000.0 3
HCT-116
CHEMBL394
 IC50 4.8 4.8 15700.0 1
MDA-MB-231
CHEMBL400
 IC50 4.75 4.75 17800.0 1
Huh-7
CHEMBL614039
 IC50 4.75 4.75 18000.0 1
HEK293
CHEMBL614818
 IC50 4.73 4.73 18800.0 1
BP8
CHEMBL613843
 IC50 4.72 4.72 19000.0 1
HT-29
CHEMBL384
 IC50 4.7 4.7 20000.0 1
A549
CHEMBL392
 IC50 4.68 4.68 20800.0 1
Aryl hydrocarbon receptor
CHEMBL3201
 IC50 4.62 4.62 24000.0 1
PC-3
CHEMBL390
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 5400.0 nM 5.27 Survival of mouse F1 cells after 48 hrs by MTS reduction assay 16854069
SH-SY5Y IC50 = 9000.0 nM 5.05 Survival of human SH-SY5Y cells after 48 hrs by MTS reduction assay 16854069
SH-SY5Y IC50 = 11000.0 nM 4.96 Death of human SH-SY5Y cells in absence of 20 uM Q-VD-OPh by MTS reduction assay 16854069
HCT-116 IC50 = 15700.0 nM 4.8 Survival of human HCT116 cells after 48 hrs by MTS reduction assay 16854069
Huh-7 IC50 = 18000.0 nM 4.75 Survival of human Huh7 cells after 48 hrs by MTS reduction assay 16854069
MDA-MB-231 IC50 = 17800.0 nM 4.75 Survival of human MDA-MB-231 cells after 48 hrs by MTS reduction assay 16854069
HEK293 IC50 = 18800.0 nM 4.73 Survival of human HEK293 cells after 48 hrs by MTS reduction assay 16854069
BP8 IC50 = 19000.0 nM 4.72 Survival of mouse AhR -/- BP8 cells after 48 hrs by MTS reduction assay 16854069
HT-29 IC50 = 20000.0 nM 4.7 Survival of human HT29 cells after 48 hrs by MTS reduction assay 16854069
A549 IC50 = 20800.0 nM 4.68 Survival of human A549 cells after 48 hrs by MTS reduction assay 16854069
SH-SY5Y IC50 = 21000.0 nM 4.68 Survival of human SH-SY5Y cells after 24 hrs by MTS reduction assay 16854069
Aryl hydrocarbon receptor IC50 = 24000.0 nM 4.62 Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay 16854069
PC-3 IC50 = 25000.0 nM 4.6 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 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 HEK293 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