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Compound Detail

CHEMBL386074

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CC(=O)OC1Cc2c(c3ccccc3c3nc4c(nc23)CCCC4)OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386074
Phase Preclinical
Structure Type MOL
InChI Key MVLBBSKZTGHXRO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.31
ALogP
5
HBA
0
HBD
61.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O3
MW 376.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 1.20

Activity Summary

IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.62 4.62 24160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 24160.0 nM 4.62 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