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Compound Detail

CHEMBL2151144

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C[C@@H](NC(=O)Cc1ccc(N2CC[C@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151144
Phase Preclinical
Structure Type MOL
InChI Key KFOJVPUYEZVTSM-ZBFHGGJFSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
3.99
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.68
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 C21H23F4N3O2
MW 425.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.62

Activity Summary

IC50 2 meas. best 8.43
Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.52 9.52 0.3 1
Unchecked
CHEMBL612545
 IC50 8.43 7.515 3.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.3 nM 9.52 Binding affinity to T-type calcium channel 24900239
Unchecked IC50 = 3.7 nM 8.43 Antagonist activity at depolarized T-type calcium channel by FLIPR assay 24900239
Unchecked IC50 = 249.0 nM 6.6 Antagonist activity at hyperpolarized T-type calcium channel by FLIPR assay 24900239

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 Nuclear receptor subfamily 1 group I member 2 1
24900239 10.1021/ml100170e Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine