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Compound Detail

CHEMBL2035650

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O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2ccccc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2035650
Phase Preclinical
Structure Type MOL
InChI Key SEUZJILQMQODGU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.51
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F3N3O
MW 363.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hematopoietic prostaglandin D synthase
CHEMBL5879
 IC50 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hematopoietic prostaglandin D synthase IC50 = 0.2 nM 9.7 Inhibition of HPGDS 22546671

Literature References

PubMed DOI Target Context # Activities
22546671 10.1016/j.bmcl.2012.04.004 Hematopoietic prostaglandin D synthase 1

Data from ChEMBL 36 via Core Engine