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Compound Detail

CHEMBL452138

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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)CC(O)(C(C)C)C(C)C)C(=O)O[C@@H]5C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452138
Phase Preclinical
Structure Type MOL
InChI Key MGJJDKVMAPDHNQ-ATZKMGFOSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

550.6
MW (Da)
1.12
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 C29H42O10
MW 550.65
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 3.59

Activity Summary

IC50 2 meas. best 8.05
EC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 EC50 8.05 8.05 9.0 1
HL-60
CHEMBL383
 IC50 8.05 8.05 9.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 EC50 = 9.0 nM 8.05 Induction of cell differentiation in human HL60 cells assessed as superoxide ani... 11754601
HL-60 IC50 = 9.0 nM 8.05 Antiproliferative activity against human HL60 cells assessed as inhibition of [3... 11754601
HL-60 IC50 = 9.0 nM 8.05 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