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Compound Detail

CHEMBL513045

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Cl.O=C(/C=C/c1ccc(C2=NOC(CN3CCOCC3)C2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513045
Phase Preclinical
Structure Type MOL
InChI Key YPVJIATUTZDIDP-ZIKNSQGESA-N
Parent Compound CHEMBL1187635
Active Moiety CHEMBL1187635
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
1.03
ALogP
6
HBA
2
HBD
83.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClN3O4
MW 367.83
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.52 5.52 3000.0 1
NCI-H460
CHEMBL396
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3000.0 nM 5.52 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 19285395
NCI-H460 IC50 = 9900.0 nM 5.0 Cytotoxicity against human NCI-H460 cells after 48 hrs by SRB assay 19285395

Literature References

PubMed DOI Target Context # Activities
19285395 10.1016/j.bmcl.2009.02.029 HCT-116 1
19285395 10.1016/j.bmcl.2009.02.029 NCI-H460 1
19285395 10.1016/j.bmcl.2009.02.029 NB-4 1

Data from ChEMBL 36 via Core Engine