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Compound Detail

CHEMBL1095629

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CC(C)c1cc2c3c(c1OC(=O)CCl)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095629
Phase Preclinical
Structure Type MOL
InChI Key AAEUQVNIVFLJQI-OYHNWAKOSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.9
MW (Da)
4.88
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClO4
MW 390.91
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 2.27

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
20359186 10.1021/np900822x Mus musculus 1
20359186 10.1021/np900822x MRC5 1
20359186 10.1021/np900822x AGS 1
20359186 10.1021/np900822x HepG2 1

Data from ChEMBL 36 via Core Engine