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Compound Detail

CHEMBL498937

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CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@]4(O)OC[C@]35[C@H]([C@@H](C)[C@H]4O)[C@@H](OC(=O)C=C(C3CC3)C3CC3)C(=O)O[C@@H]5C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498937
Phase Preclinical
Structure Type MOL
InChI Key WHQCHLMCPMODHR-GNOYLAARSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
1.43
ALogP
9
HBA
3
HBD
139.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36O9
MW 528.60
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.40

Activity Summary

IC50 2 meas. best 6.7
EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.7 6.41 200.0 2
HL-60
CHEMBL383
 EC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HL60 cells assessed as inhibition of [3... 11754601
HL-60 EC50 = 600.0 nM 6.22 Induction of cell differentiation in human HL60 cells assessed as superoxide ani... 11754601
HL-60 IC50 = 750.0 nM 6.12 Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... 11754601

Literature References

PubMed DOI Target Context # Activities
11754601 10.1021/np010212p HL-60 4

Data from ChEMBL 36 via Core Engine