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Compound Detail

CHEMBL2181265

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COc1ccc([C@@H](C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181265
Phase Preclinical
Structure Type MOL
InChI Key GUQCQOSQMZKFIE-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.88
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O5
MW 382.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.21

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against human H1299 cells after 3 days by MTS assay 23186287

Literature References

PubMed DOI Target Context # Activities
23186287 10.1021/jm301488q Danio rerio 5
23186287 10.1021/jm301488q Heat shock protein HSP 90-beta 1
23186287 10.1021/jm301488q NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine