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Compound Detail

CHEMBL233423

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CCCCNCc1ccc2cc(OC)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233423
Phase Preclinical
Structure Type MOL
InChI Key UVARFWNBACMEIY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
3.74
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.78
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 C16H21NO
MW 243.35
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.9 4.9 12540.0 1
B16
CHEMBL381
 IC50 4.82 4.82 15010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 12540.0 nM 4.9 Cytotoxicity against human HeLa cells by MTT assay 17574415
B16 IC50 = 15010.0 nM 4.82 Cytotoxicity against mouse B16 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