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Compound Detail

CHEMBL4780782

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CCN1CCN(Cc2csc(-c3ccc4c(c3)c(/C(=N/Nc3nc(-c5ccc(OC)cc5)c(C#N)s3)C(F)(F)F)cn4CC)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780782
Phase Preclinical
Structure Type MOL
InChI Key RSQCVGAIMVYNQQ-DFGGBBJBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

678.8
MW (Da)
7.30
ALogP
11
HBA
1
HBD
94.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33F3N8OS2
MW 678.81
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 6.03 6.03 930.0 1
MCF7
CHEMBL387
 IC50 5.33 5.33 4670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 930.0 nM 6.03 Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cell... 32535330
MCF7 IC50 = 4670.0 nM 5.33 Antiproliferative activity against human MCF7 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