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Compound Detail

CHEMBL2151146

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C[C@@H](NC(=O)Cc1ccc(-c2cnn3ncccc23)cc1)c1ccc(OCC(F)(F)F)cn1

Basic Information

ChEMBL ID CHEMBL2151146
Phase Preclinical
Structure Type MOL
InChI Key DUFFIOALCYNCEY-OAHLLOKOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
4.15
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3N5O2
MW 455.44
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 8.27 7.335 5.4 2

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
24900239 10.1021/ml100170e Unchecked 5
24900239 10.1021/ml100170e LLC-PK1 2
24900239 10.1021/ml100170e Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900239 10.1021/ml100170e Rattus norvegicus 1
24900239 10.1021/ml100170e Nuclear receptor subfamily 1 group I member 2 1
24900239 10.1021/ml100170e Liver microsomes 1

Data from ChEMBL 36 via Core Engine