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Compound Detail

CHEMBL1172702

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COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](OC)c2ccccc2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172702
Phase Preclinical
Structure Type MOL
InChI Key AFYFYSYCAAAFCY-IBGZPJMESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
2.90
ALogP
5
HBA
2
HBD
96.5
PSA (Ų)
0.66
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 C22H22N4O4
MW 406.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 72000.0 nM 4.14 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 20621733

Literature References

PubMed DOI Target Context # Activities
20621733 10.1016/j.bmcl.2010.04.083 HCT-116 1
20621733 10.1016/j.bmcl.2010.04.083 A549 1
20621733 10.1016/j.bmcl.2010.04.083 A2780 1

Data from ChEMBL 36 via Core Engine