Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4529959

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529959
Phase Preclinical
Structure Type MOL
InChI Key RLGJDVZNHWILQI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.8
MW (Da)
2.69
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN3O3
MW 345.79
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.89

Activity Summary

IC50 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3826871
 IC50 8.48 8.48 3.3 1
Autotaxin
CHEMBL3691
 IC50 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 3.3 nM 8.48 Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis 32134652
Autotaxin IC50 = 4.2 nM 8.38 Inhibition of ATX (unknown origin) expressed in human HEK293 cells using TG-mTMP... 32134652

Literature References

PubMed DOI Target Context # Activities
32134652 10.1021/acs.jmedchem.9b01967 Autotaxin 4
32134652 10.1021/acs.jmedchem.9b01967 Unchecked 1

Data from ChEMBL 36 via Core Engine