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Compound Detail

CHEMBL1784741

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CCCSc1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)OCC(=O)OCC(F)(F)C(F)(F)F)=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784741
Phase Preclinical
Structure Type MOL
InChI Key JUHFRBMBESYUMH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

513.4
MW (Da)
4.72
ALogP
6
HBA
0
HBD
82.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16F5NO5S
MW 513.44
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BXPC-3
CHEMBL614530
 IC50 4.27 4.27 54100.0 1
WI-38
CHEMBL614391
 IC50 4.23 4.23 58800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 54100.0 nM 4.27 Antiproliferative activity against human BxPC3 cells expressing FGFR after 72 hr... 21517068
WI-38 IC50 = 58800.0 nM 4.23 Antiproliferative activity against human WI38 cells expressing FGFR after 72 hrs... 21517068

Literature References

PubMed DOI Target Context # Activities
21517068 10.1021/jm200258t Fibroblast growth factor receptor 1 1
21517068 10.1021/jm200258t T-24 1
21517068 10.1021/jm200258t WI-38 1
21517068 10.1021/jm200258t BXPC-3 1

Data from ChEMBL 36 via Core Engine