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Compound Detail

CHEMBL5423704

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CC(C)=CCC1OC1(C)C1(O)C(O)C(=O)CC[C@]1(O)CCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423704
Phase Preclinical
Structure Type MOL
InChI Key XEMIYIDBNWNDTL-IHXHZNKUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.8
MW (Da)
0.92
ALogP
5
HBA
3
HBD
90.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H23ClO5
MW 318.80
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.73

Activity Summary

IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MH60
CHEMBL614350
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MH60 IC50 = 7500.0 nM 5.12 Cytotoxicity in mouse MH60 cells assessed as inhibition of cell growth 38375796

Literature References

PubMed DOI Target Context # Activities
38375796 10.1021/acs.jnatprod.3c00803 MH60 1

Data from ChEMBL 36 via Core Engine