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Compound Detail

CHEMBL304537

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O=C(c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-])N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304537
Phase Preclinical
Structure Type MOL
InChI Key AEONVWGMYOKPSM-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.2
MW (Da)
2.26
ALogP
7
HBA
0
HBD
119.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18Cl2N4O6
MW 421.24
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.44

Activity Summary

IC50 3 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 12000.0 nM 4.92 Growth inhibition of aerobic chinese hamster ovary fibroblast UV4 cells using an... 1507207

Literature References

PubMed DOI Target Context # Activities
1507207 10.1021/jm00095a018 ADMET 4
8035424 10.1021/jm00040a009 NON-PROTEIN TARGET 2
8035424 10.1021/jm00040a009 UV4 2
1507207 10.1021/jm00095a018 Unchecked 1
8035424 10.1021/jm00040a009 CHO-AA8 1
8035424 10.1021/jm00040a009 No relevant target 1

Data from ChEMBL 36 via Core Engine