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

CHEMBL4800474

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
CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800474
Phase Preclinical
Structure Type MOL
InChI Key LKCCSINORLEOQN-NQUVTRGKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
7.76
ALogP
8
HBA
1
HBD
58.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27F3N6S2
MW 568.69
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -2.10

Activity Summary

IC50 3 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 6.97 6.97 107.0 1
MCF7
CHEMBL387
 IC50 5.51 5.51 3120.0 1
NCI-H2228
CHEMBL1075536
 IC50 5.1 5.1 7930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 107.0 nM 6.97 Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cell... 32535330
MCF7 IC50 = 3120.0 nM 5.51 Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... 32535330
NCI-H2228 IC50 = 7930.0 nM 5.1 Antiproliferative activity against human NCI-H2228 cells measured after 72 hrs b... 32535330

Literature References

PubMed DOI Target Context # Activities
32535330 10.1016/j.ejmech.2020.112456 Autotaxin 1
32535330 10.1016/j.ejmech.2020.112456 MCF7 1
32535330 10.1016/j.ejmech.2020.112456 MDA-MB-231 1
32535330 10.1016/j.ejmech.2020.112456 A549 1
32535330 10.1016/j.ejmech.2020.112456 NCI-H2228 1

Data from ChEMBL 36 via Core Engine