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Compound Detail

CHEMBL221440

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CC(C)(O)C1CC(=O)c2nccnc2-c2ccccc2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221440
Phase Preclinical
Structure Type MOL
InChI Key PERHALXPFICOOE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.03
ALogP
6
HBA
1
HBD
89.4
PSA (Ų)
0.81
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 C17H16N2O4
MW 312.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.05

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 100000.0 nM 4.0 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