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Compound Detail

CHEMBL320127

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320127
Phase Preclinical
Structure Type MOL
InChI Key ZDIJDEOQXSNZIK-NMZMLHJNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
1.77
ALogP
9
HBA
2
HBD
123.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O6
MW 421.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.01

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Cytotoxicity against human non-small-cell lung carcinoma cell line H460 (NSCLC-H... 11563925

Literature References

PubMed DOI Target Context # Activities
11563925 10.1021/jm0108092 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine