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Compound Detail

CHEMBL237978

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CCCCNCc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237978
Phase Preclinical
Structure Type MOL
InChI Key OLVPJPWEIMFIGH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

239.4
MW (Da)
4.24
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N
MW 239.36
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 4.96 4.96 10840.0 1
HeLa
CHEMBL399
 IC50 4.96 4.96 10870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 10840.0 nM 4.96 Cytotoxicity against mouse B16 cells by MTT assay 17574415
HeLa IC50 = 10870.0 nM 4.96 Cytotoxicity against human HeLa cells by MTT assay 17574415

Literature References

PubMed DOI Target Context # Activities
17574415 10.1016/j.bmcl.2007.06.009 B16 1
17574415 10.1016/j.bmcl.2007.06.009 HeLa 1

Data from ChEMBL 36 via Core Engine