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Compound Detail

CHEMBL373503

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CC1(C)OC2=C(CC1OC(=O)c1ccc(Br)cc1)C(=O)C(=O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373503
Phase Preclinical
Structure Type MOL
InChI Key CQNQFKVPYBMCAC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.3
MW (Da)
4.35
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17BrO5
MW 441.28
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.33

Activity Summary

IC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 450.0 nM 6.35 Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay 17249647

Literature References

PubMed DOI Target Context # Activities
17249647 10.1021/jm060849b No relevant target 1
17249647 10.1021/jm060849b HL-60 1

Data from ChEMBL 36 via Core Engine