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Compound Detail

CHEMBL2297175

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CCN(CC)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(N(CC)CC)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297175
Phase Preclinical
Structure Type MOL
InChI Key CSZGWTIIEDCAOM-SIHVKLMXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
5.36
ALogP
4
HBA
0
HBD
26.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N3O
MW 431.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.48 5.48 3300.0 1
B16
CHEMBL381
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3300.0 nM 5.48 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -
B16 IC50 = 33000.0 nM 4.48 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