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Compound Detail

CHEMBL5285759

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C/C(=C\[C@@H]1OC(=O)[C@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C(/C=C\c5ccccc5)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H]1O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5285759
Phase Preclinical
Structure Type MOL
InChI Key NUDUYIKJZMOGDF-IQJNAWHGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

584.8
MW (Da)
6.26
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H48O5
MW 584.80
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 2.73

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.48 5.48 3300.0 1
A549
CHEMBL392
 IC50 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3300.0 nM 5.48 Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth by ... 36583957
A549 IC50 = 9200.0 nM 5.04 Cytotoxicity against human A549 cells assessed as inhibition of cell growth by C... 36583957

Literature References

PubMed DOI Target Context # Activities
36583957 10.1021/acs.jnatprod.2c00971 HL-60 1
36583957 10.1021/acs.jnatprod.2c00971 A549 1
36583957 10.1021/acs.jnatprod.2c00971 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine