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Compound Detail

CHEMBL448765

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CCC(CC)(CO)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448765
Phase Preclinical
Structure Type MOL
InChI Key OWLYWICHHKJKBM-UGXMLZRASA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
0.49
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38O10
MW 522.59
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.54

Activity Summary

IC50 2 meas. best 6.82
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.82 6.42 150.0 2
HL-60
CHEMBL383
 EC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 150.0 nM 6.82 Antiproliferative activity against human HL60 cells assessed as inhibition of [3... 11754601
HL-60 EC50 = 500.0 nM 6.3 Induction of cell differentiation in human HL60 cells assessed as superoxide ani... 11754601
HL-60 IC50 = 950.0 nM 6.02 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
11754601 10.1021/np010212p Unchecked 1
11754601 10.1021/np010212p ADMET 1

Data from ChEMBL 36 via Core Engine