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Compound Detail

CHEMBL270935

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O=c1c(O)c(-c2ccc(Cl)cc2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270935
Phase Preclinical
Structure Type MOL
InChI Key KRLBFAOXSDMNIZ-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

272.7
MW (Da)
3.82
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.73
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 C15H9ClO3
MW 272.69
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.29

Activity Summary

IC50 3 meas. best 5.17
EC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.17 5.17 6800.0 1
Aorta
CHEMBL613606
 EC50 5.09 5.09 8128.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 6800.0 nM 5.17 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 23771043
Aorta EC50 = 8128.31 nM 5.09 Vascular activity in KPSS precontracted Sprague-Dawley rat thoracic aorta assess... 18307286

Literature References

PubMed DOI Target Context # Activities
18307286 10.1021/jm070352h Aorta 5
23771043 10.1016/j.ejmech.2013.04.064 HCT-116 3
469554 10.1021/np50001a002 Unchecked 1
469554 10.1021/np50001a002 L1210 1
25014747 10.1016/j.ejmech.2014.07.010 NON-PROTEIN TARGET 1
25278230 10.1016/j.bmcl.2014.09.028 No relevant target 1

Data from ChEMBL 36 via Core Engine