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Compound Detail

CHEMBL4778480

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CCn1cc(/C(=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778480
Phase Preclinical
Structure Type MOL
InChI Key UCTWOPQTJFZGBA-DFGGBBJBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

663.8
MW (Da)
8.40
ALogP
10
HBA
1
HBD
91.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H32F3N7OS2
MW 663.79
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.65 5.65 2230.0 1
A549
CHEMBL392
 IC50 5.01 5.01 9810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2230.0 nM 5.65 Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... 32535330
A549 IC50 = 9810.0 nM 5.01 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 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