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Compound Detail

CHEMBL138199

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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3N=[N+]=[N-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138199
Phase Preclinical
Structure Type MOL
InChI Key ZMTGNGKSHYMMGE-PZROIBLQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
5.70
ALogP
5
HBA
0
HBD
97.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O4
MW 395.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.96

Activity Summary

EC50 1 meas. best 5.8
IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 5.8 5.8 1600.0 1
CEM-SS
CHEMBL614548
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 1600.0 nM 5.8 Using the XTT assay for cell viability, effective concentration to protect human... 8893846
CEM-SS IC50 = 5900.0 nM 5.23 Using the XTT assay for cell viability, inhibitory concentration to protect huma... 8893846

Literature References

PubMed DOI Target Context # Activities
8893846 10.1021/jm9602827 CEM-SS 2
8893846 10.1021/jm9602827 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine