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Compound Detail

CHEMBL1784737

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C=CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCC)ccc2c13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784737
Phase Preclinical
Structure Type MOL
InChI Key UXWHGXQWZJRHQR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.17
ALogP
4
HBA
0
HBD
55.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO3S
MW 363.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BXPC-3
CHEMBL614530
 IC50 4.89 4.89 12900.0 1
T-24
CHEMBL614774
 IC50 4.88 4.88 13100.0 1
WI-38
CHEMBL614391
 IC50 4.48 4.48 33200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 12900.0 nM 4.89 Antiproliferative activity against human BxPC3 cells expressing FGFR after 72 hr... 21517068
T-24 IC50 = 13100.0 nM 4.88 Antiproliferative activity against human T24 cells expressing FGFR after 72 hrs ... 21517068
WI-38 IC50 = 33200.0 nM 4.48 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 Calf thymus DNA 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