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Compound Detail

CHEMBL5203426

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COc1cc(/C=C2\Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203426
Phase Preclinical
Structure Type MOL
InChI Key CIKRHBJEQICNDA-DLXXGXJASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
3.40
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24O7
MW 412.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.05

Activity Summary

IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 22000.0 nM 4.66 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition incuba... 35671109

Literature References

PubMed DOI Target Context # Activities
35671109 10.1021/acs.jnatprod.2c00345 HL-60 1
35671109 10.1021/acs.jnatprod.2c00345 SW480 1

Data from ChEMBL 36 via Core Engine