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Compound Detail

CHEMBL4126974

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CC(C)CC(=O)OC1=C(C(=O)OCc2ccccc2)C2CCCC(OC(=O)CC(C)C)(C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126974
Phase Preclinical
Structure Type MOL
InChI Key SNDMATJRBZVYIQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.50
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36O6
MW 456.58
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HIF1A/p300/CREB-binding protein
CHEMBL4296108
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HIF1A/p300/CREB-binding protein IC50 = 3000.0 nM 5.52 Inhibition of HIF-1alpha/p300/CBP (unknown origin) transcriptional activity expr... 29748146

Literature References

PubMed DOI Target Context # Activities
29748146 10.1016/j.bmc.2018.05.002 HIF1A/p300/CREB-binding protein 4
29748146 10.1016/j.bmc.2018.05.002 HeLa 1

Data from ChEMBL 36 via Core Engine