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Compound Detail

CHEMBL4244590

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CC(C)(CO)NS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4244590
Phase Preclinical
Structure Type MOL
InChI Key LEBWFMOAVFZZQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.26
ALogP
6
HBA
3
HBD
121.3
PSA (Ų)
0.48
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 C22H23FN4O4S
MW 458.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.82

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hematopoietic prostaglandin D synthase
CHEMBL5879
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hematopoietic prostaglandin D synthase IC50 = 23.0 nM 7.64 Inhibition of HPGDS (unknown origin) 30115511

Literature References

PubMed DOI Target Context # Activities
30115511 10.1016/j.bmcl.2018.07.049 Cytochrome P450 3A4 2
30115511 10.1016/j.bmcl.2018.07.049 Hematopoietic prostaglandin D synthase 1

Data from ChEMBL 36 via Core Engine