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Compound Detail

CHEMBL19133

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N#Cc1ccc(Nc2c(NC(c3ccccc3)C(F)(F)F)c(=O)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19133
Phase Preclinical
Structure Type MOL
InChI Key LNSMYSIDVMYYTH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
3.61
ALogP
5
HBA
2
HBD
82.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12F3N3O2
MW 371.32
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 4000.0 nM 5.4 In vitro inhibitory concentration that relaxes KCL induced contraction in rat de... 10737752

Literature References

PubMed DOI Target Context # Activities
10737752 10.1021/jm9905099 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine