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Compound Detail

CHEMBL5187150

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COc1ccc(/C=C2\Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C2=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187150
Phase Preclinical
Structure Type MOL
InChI Key DXRHQDVCEKEOOY-ZTXRYZOMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.09
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O6
MW 368.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.30

Activity Summary

IC50 2 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.41 5.41 3900.0 1
SW480
CHEMBL612544
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3900.0 nM 5.41 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition incuba... 35671109
SW480 IC50 = 20000.0 nM 4.7 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