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Compound Detail

CHEMBL592496

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CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL592496
Phase Preclinical
Structure Type MOL
InChI Key ANJVCUINWYSXTQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

916.0
MW (Da)
4.72
ALogP
14
HBA
8
HBD
280.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
28
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H61N9O11
MW 916.05
Aromatic Rings 4
Heavy Atoms 66
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 4.69 4.69 20620.0 1
MDCK
CHEMBL614068
 IC50 4.63 4.63 23410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 20620.0 nM 4.69 Toxicity in human SK-N-MC cells by MTT method 20041672
MDCK IC50 = 23410.0 nM 4.63 Toxicity in MDCK cells by MTT method 20041672

Literature References

PubMed DOI Target Context # Activities
20041672 10.1021/jm9016703 SK-N-MC 2
20041672 10.1021/jm9016703 No relevant target 2
20041672 10.1021/jm9016703 Serotransferrin 1
20041672 10.1021/jm9016703 MDCK 1

Data from ChEMBL 36 via Core Engine