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Compound Detail

CHEMBL391647

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N#Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391647
Phase Preclinical
Structure Type MOL
InChI Key VHEGQJYQLWYTFI-PVXIVEMSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.63
ALogP
4
HBA
1
HBD
61.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F3N4
MW 358.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.79

Activity Summary

EC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-B receptor
CHEMBL2111463
 EC50 5.92 5.92 1202.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-B receptor EC50 = 1202.26 nM 5.92 Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on ... 17884493

Literature References

PubMed DOI Target Context # Activities
17884493 10.1016/j.bmcl.2007.09.023 GABA-B receptor 4

Data from ChEMBL 36 via Core Engine