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Compound Detail

CHEMBL1684632

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OC1c2ccccc2-c2nc(N3CCOCC3)c3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684632
Phase Preclinical
Structure Type MOL
InChI Key NGUWUGYJANTFHO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.13
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.75
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 C20H18N2O2
MW 318.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.44

Activity Summary

IC50 2 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.03 4.03 93330.0 1
HL-60
CHEMBL383
 IC50 4.0 4.0 99250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 93330.0 nM 4.03 Cytotoxicity against human A549 cells by MTT assay 21353568
HL-60 IC50 = 99250.0 nM 4.0 Cytotoxicity against human HL60 cells by MTT assay 21353568

Literature References

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

Data from ChEMBL 36 via Core Engine