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Compound Detail

CHEMBL244268

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CN(C)CCN1C(=O)c2cccc3cc(NC(=O)NC(=O)C(Cl)(Cl)Cl)cc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244268
Phase Preclinical
Structure Type MOL
InChI Key BZXLHTMMVVPPAF-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

471.7
MW (Da)
3.02
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl3N4O4
MW 471.73
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.31

Activity Summary

IC50 6 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 6.075 800.0 2
A549
CHEMBL392
 IC50 6.05 6.05 900.0 1
HCT-15
CHEMBL612263
 IC50 6.05 6.05 900.0 1
LoVo
CHEMBL614721
 IC50 6.05 6.05 900.0 1
MCF7
CHEMBL387
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay 17658777
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Antiproliferative activity against U373MG cells after 72 hrs by MTT assay 17658777
HCT-15 IC50 = 900.0 nM 6.05 Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay 17658777
LoVo IC50 = 900.0 nM 6.05 Antiproliferative activity against LoVo cells after 72 hrs by MTT assay 17658777
A549 IC50 = 900.0 nM 6.05 Antiproliferative activity against A549 cells after 72 hrs by MTT assay 17658777
MCF7 IC50 = 1800.0 nM 5.75 Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay 17658777

Literature References

PubMed DOI Target Context # Activities
17658777 10.1021/jm070315q Mus musculus 20
17658777 10.1021/jm070315q PC-3 8
17658777 10.1021/jm070315q DU-145 8
17658777 10.1021/jm070315q L1210 8
17658777 10.1021/jm070315q NON-PROTEIN TARGET 3
17658777 10.1021/jm070315q A549 2
17658777 10.1021/jm070315q MCF7 2
17658777 10.1021/jm070315q HCT-15 1
17658777 10.1021/jm070315q LoVo 1
17658777 10.1021/jm070315q MDA-MB-231 1
17658777 10.1021/jm070315q DNA topoisomerase 1 1
17658777 10.1021/jm070315q DNA topoisomerase 2-alpha 1
17658777 10.1021/jm070315q Unchecked 1

Data from ChEMBL 36 via Core Engine