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Compound Detail

CHEMBL521033

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COc1ccc2[nH]c3c(c2c1)-c1ccccc1[C@H](C)NC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521033
Phase Preclinical
Structure Type MOL
InChI Key FQDDIDRTIHMPOV-JTQLQIEISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
3.65
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.72
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 C18H16N2O2
MW 292.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.42

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.46 5.46 3500.0 1
Unchecked
CHEMBL612545
 IC50 4.29 4.29 51000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 3500.0 nM 5.46 Cytotoxicity against human KB cells after 72 hrs 18503262
Unchecked IC50 = 51000.0 nM 4.29 Inhibition of sheep brain tubulin polymerization 18503262

Literature References

PubMed DOI Target Context # Activities
18503262 10.1021/jm701466p KB 1
18503262 10.1021/jm701466p Unchecked 1

Data from ChEMBL 36 via Core Engine