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Compound Detail

CHEMBL2297179

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COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)nc3)C2=O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297179
Phase Preclinical
Structure Type MOL
InChI Key QPDMSISWIKFFSI-BGPOSVGRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
2.13
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O3
MW 337.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.55 5.55 2800.0 1
B16
CHEMBL381
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2800.0 nM 5.55 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -
B16 IC50 = 3600.0 nM 5.44 Cytotoxicity against Mus musculus (mouse) B16 cells assessed as growth inhibitio... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0557-9 L1210 1
- 10.1007/s00044-013-0557-9 B16 1

Data from ChEMBL 36 via Core Engine