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Compound Detail

CHEMBL1171583

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O=C(Nc1n[nH]c2c1CN(C(=O)[C@@H](O)c1ccccc1)C2)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1171583
Phase Preclinical
Structure Type MOL
InChI Key PLJIHYQQUOFHDV-HNNXBMFYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
1.83
ALogP
5
HBA
3
HBD
111.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4O4
MW 352.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

IC50 3 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.4 5.4 4000.0 1
A549
CHEMBL392
 IC50 4.6 4.6 25000.0 1
A2780
CHEMBL614004
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4000.0 nM 5.4 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 20621733
A549 IC50 = 25000.0 nM 4.6 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 20621733
A2780 IC50 = 35000.0 nM 4.46 Cytotoxicity against human A2780 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