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Compound Detail

CHEMBL5184584

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Cc1cc(/C=C2\Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C2=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184584
Phase Preclinical
Structure Type MOL
InChI Key DNSXMTBRJNGEEQ-ZTXRYZOMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.39
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O5
MW 352.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.26

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 11000.0 nM 4.96 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