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Compound Detail

CHEMBL334601

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Cc1cn([C@@H]2O[C@H](CO)C=C2C#N)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334601
Phase Preclinical
Structure Type MOL
InChI Key RVUPKSXHFMZQKZ-WCBMZHEXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

249.2
MW (Da)
-0.82
ALogP
6
HBA
2
HBD
108.1
PSA (Ų)
0.71
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 C11H11N3O4
MW 249.23
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.14

Activity Summary

IC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.91 4.91 12400.0 1
ADMET
CHEMBL612558
 IC50 4.52 4.52 30400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 12400.0 nM 4.91 Tested in vitro inhibitory activity against murine leukemia L1210 8277499
ADMET IC50 = 30400.0 nM 4.52 Tested in vitro inhibitory activity against human oral epidermoid carcinoma KB c... 8277499

Literature References

PubMed DOI Target Context # Activities
8277499 10.1021/jm00078a006 L1210 1
8277499 10.1021/jm00078a006 ADMET 1

Data from ChEMBL 36 via Core Engine