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Compound Detail

CHEMBL1684621

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O=C1c2ccccc2-c2nc(N3CCOCC3)c3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684621
Phase Preclinical
Structure Type MOL
InChI Key WEDAZCIUULAATJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.28
ALogP
4
HBA
0
HBD
42.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O2
MW 316.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 4.16 4.16 69250.0 1
Col2
CHEMBL614462
 IC50 4.01 4.01 96880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 69250.0 nM 4.16 Cytotoxicity against human HT1080 cells by MTT assay 21353568
Col2 IC50 = 96880.0 nM 4.01 Cytotoxicity against human Col2 cells by MTT assay 21353568

Literature References

PubMed DOI Target Context # Activities
21353568 10.1016/j.bmc.2011.01.064 HT-1080 1
21353568 10.1016/j.bmc.2011.01.064 Col2 1
21353568 10.1016/j.bmc.2011.01.064 A549 1
21353568 10.1016/j.bmc.2011.01.064 HL-60 1
21353568 10.1016/j.bmc.2011.01.064 SNU-638 1

Data from ChEMBL 36 via Core Engine