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Compound Detail

CHEMBL3577245

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CC(C)(O)[C@H]1Cc2c(ccc3c2O/C(=C\c2ccc(O)c(O)c2)C3=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577245
Phase Preclinical
Structure Type MOL
InChI Key PYJFTGHETRNBQP-QOTSWMAJSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.79
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O6
MW 354.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.42

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 4.89 4.89 13000.0 1
HL-60
CHEMBL383
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 13000.0 nM 4.89 Cytotoxicity against human SW480 cells assessed as cell growth inhibition incuba... 35671109
HL-60 IC50 = 18000.0 nM 4.75 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition incuba... 35671109

Literature References

PubMed DOI Target Context # Activities
25710081 10.1021/np500834d NAD-dependent protein deacetylase sirtuin-1 4
25710081 10.1021/np500834d A549 1
25710081 10.1021/np500834d Unchecked 1
25710081 10.1021/np500834d K562 1
35671109 10.1021/acs.jnatprod.2c00345 HL-60 1
35671109 10.1021/acs.jnatprod.2c00345 SW480 1

Data from ChEMBL 36 via Core Engine