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Compound Detail

CHEMBL504648

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

Basic Information

ChEMBL ID CHEMBL504648
Phase Preclinical
Structure Type MOL
InChI Key PYUKHYBUMPFXAF-HVZBRXDRSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
1.93
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 C29H40O9
MW 532.63
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.66

Activity Summary

IC50 2 meas. best 7.16
EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.16 7.025 70.0 2
HL-60
CHEMBL383
 EC50 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 70.0 nM 7.16 Antiproliferative activity against human HL60 cells assessed as inhibition of [3... 11754601
HL-60 EC50 = 90.0 nM 7.05 Induction of cell differentiation in human HL60 cells assessed as superoxide ani... 11754601
HL-60 IC50 = 130.0 nM 6.89 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