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Compound Detail

CHEMBL2297174

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CCN(CC)c1ccc2cc(/C=C3\CNC/C(=C\c4cc5ccc(N(CC)CC)cc5oc4=O)C3=O)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297174
Phase Preclinical
Structure Type MOL
InChI Key LPQOAZYYRWNENJ-RYQLWAFASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

553.7
MW (Da)
5.23
ALogP
8
HBA
1
HBD
96.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35N3O5
MW 553.66
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.54 4.54 29000.0 1
B16
CHEMBL381
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 29000.0 nM 4.54 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -
B16 IC50 = 44000.0 nM 4.36 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