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Compound Detail

CHEMBL1784739

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CCCSC(=O)COC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCC)ccc2c13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784739
Phase Preclinical
Structure Type MOL
InChI Key XPXZFTYTSKIGGZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
4.65
ALogP
6
HBA
0
HBD
72.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO4S2
MW 439.56
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BXPC-3
CHEMBL614530
 IC50 4.25 4.25 56300.0 1
T-24
CHEMBL614774
 IC50 4.1 4.1 79100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 56300.0 nM 4.25 Antiproliferative activity against human BxPC3 cells expressing FGFR after 72 hr... 21517068
T-24 IC50 = 79100.0 nM 4.1 Antiproliferative activity against human T24 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