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Compound Detail

CHEMBL2323155

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COc1ccc2c(c1)c1cc3c(cc1c[n+]2C)OCO3.[Cl-]

Basic Information

ChEMBL ID CHEMBL2323155
Phase Preclinical
Structure Type MOL
InChI Key BWGIUNMXTMOHFV-UHFFFAOYSA-M
Parent Compound CHEMBL2365908
Active Moiety CHEMBL2365908
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
2.55
ALogP
3
HBA
0
HBD
31.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClNO3
MW 303.75
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.66

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Growth inhibition of human GXF251L cells after 72 hrs by SRB assay 23266176

Literature References

PubMed DOI Target Context # Activities
23266176 10.1016/j.bmc.2012.11.011 NON-PROTEIN TARGET 1
23266176 10.1016/j.bmc.2012.11.011 DNA topoisomerase 1 1
23266176 10.1016/j.bmc.2012.11.011 DNA topoisomerase 2-alpha 1
23266176 10.1016/j.bmc.2012.11.011 DNA topoisomerase 2-beta 1

Data from ChEMBL 36 via Core Engine