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Compound Detail

CHEMBL2297173

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O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)CNC/C1=C\c1ccc(O)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297173
Phase Preclinical
Structure Type MOL
InChI Key YHPWRQPORKRTMM-ACFHMISVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
2.55
ALogP
8
HBA
3
HBD
155.8
PSA (Ų)
0.40
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 C19H15N3O7
MW 397.34
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.7 5.7 2000.0 1
B16
CHEMBL381
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2000.0 nM 5.7 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -
B16 IC50 = 7300.0 nM 5.14 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