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Compound Detail

CHEMBL74207

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CC(Cn1ccnc1)Cn1c(=O)[nH]c2c(C(F)(F)F)cccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74207
Phase Preclinical
Structure Type MOL
InChI Key MOSWNOVGQALAHL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
2.24
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.78
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 C16H15F3N4O2
MW 352.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL4028
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 400.0 nM 6.4 Tested for inhibition of thromboxane synthetase from spontaneously hypertensive ... 3681898

Literature References

PubMed DOI Target Context # Activities
3681898 10.1021/jm00395a016 Thromboxane-A synthase 2

Data from ChEMBL 36 via Core Engine