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Compound Detail

CHEMBL1084657

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O=C(O)C1=C(NC(=O)C(F)(F)C(F)(F)c2nc(-c3ccc(O)cn3)no2)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084657
Phase Preclinical
Structure Type MOL
InChI Key PSKPOJIUOVATKK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
2.59
ALogP
7
HBA
3
HBD
138.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14F4N4O5
MW 430.31
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.79

Activity Summary

Ki 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 Ki 8.85 7.465 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 Ki = 1.4 nM 8.85 Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce... 20184326
Hydroxycarboxylic acid receptor 2 Ki = 840.0 nM 6.08 Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce... 20184326

Literature References

PubMed DOI Target Context # Activities
20184326 10.1021/jm100022r Hydroxycarboxylic acid receptor 2 2

Data from ChEMBL 36 via Core Engine