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Compound Detail

CHEMBL5178998

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CC(C)(O)[C@H]1Cc2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178998
Phase Preclinical
Structure Type MOL
InChI Key KULGCHMKZUWHIT-CKNOQMABSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.97
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16O5
MW 312.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.88

Activity Summary

IC50 2 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.55 4.55 28000.0 1
SW480
CHEMBL612544
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 28000.0 nM 4.55 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition incuba... 35671109
SW480 IC50 = 39000.0 nM 4.41 Cytotoxicity against human SW480 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