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Compound Detail

CHEMBL3827720

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C[C@H]1CCCC(=O)CCC/C=C/c2c(Cl)c(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827720
Phase Preclinical
Structure Type MOL
InChI Key PEPLUYBVIHVHST-VKJYCEFSSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.8
MW (Da)
4.23
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClO5
MW 352.81
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.52

Activity Summary

IC50 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.05 4.05 89850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 89850.0 nM 4.05 Cytotoxicity against human KB cells assessed as reduction in cell viability by r... 27311894

Literature References

PubMed DOI Target Context # Activities
27311894 10.1016/j.bmcl.2016.06.007 MCF7 2
27311894 10.1016/j.bmcl.2016.06.007 KB 1
27311894 10.1016/j.bmcl.2016.06.007 Vero 1

Data from ChEMBL 36 via Core Engine