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Compound Detail

CHEMBL1684954

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C[C@@H](NC(=O)Cc1ccc(C2CC2)cc1)c1ccc(OCC(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684954
Phase Preclinical
Structure Type MOL
InChI Key GEYDMBNDOVPFJL-CYBMUJFWSA-N
4
Targets
9
Activities
2
Assay Types
17
PK Parameters
20
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.32
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.78
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 C20H21F3N2O2
MW 378.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.32

Activity Summary

IC50 7 meas. best 8.43
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent T-type calcium channel subunit alpha-1I
CHEMBL5558
 Ki 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 Ki 8.92 8.92 1.2 1
Voltage-dependent T-type calcium channel subunit alpha-1I
CHEMBL5558
 IC50 8.43 7.72 3.7 2
Unchecked
CHEMBL612545
 IC50 8.03 7.225 9.4 2
Voltage-dependent T-type calcium channel subunit alpha-1G
CHEMBL4641
 IC50 7.05 7.05 89.0 1
Voltage-dependent T-type calcium channel subunit alpha-1H
CHEMBL1859
 IC50 7.04 7.04 92.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 11351.7 ng.hr.mL-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.9 mL.min-1.kg-1 Canis lupus familiaris
CL 17.0 mL.min-1.kg-1 Macaca mulatta
Cmax 4000.0 nM Rattus norvegicus
Cmax 7500.0 nM Rattus norvegicus
F 68.0 % Rattus norvegicus
F 43.0 % Canis lupus familiaris
F 7.0 % Macaca mulatta
T1/2 1.5 hr Rattus norvegicus
T1/2 11.0 hr Canis lupus familiaris
T1/2 0.9 hr Macaca mulatta
T1/2 1.5 hr Rattus norvegicus
Tmax 0.3 hr Rattus norvegicus
Vd 0.8 L.kg-1 Rattus norvegicus
Vd 0.7 L.kg-1 Canis lupus familiaris
Vd 0.9 L.kg-1 Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-dependent T-type calcium channel subunit alpha-1I Ki = 1.2 nM 8.92 Binding affinity to Cav3.3 alpha1i 21316226
Unchecked Ki = 1.2 nM 8.92 Binding affinity to T-type calcium channel 24900239
Voltage-dependent T-type calcium channel subunit alpha-1I IC50 = 3.7 nM 8.43 Antagonist activity at Cav3.3 alpha1i expressed in HEK293 cells at -100 mV by st... 21316226
Unchecked IC50 = 9.4 nM 8.03 Antagonist activity at depolarized T-type calcium channel by FLIPR assay 24900239
Voltage-dependent T-type calcium channel subunit alpha-1G IC50 = 89.0 nM 7.05 Inhibition of Cav3.1 alpha1G at -80 mV holding potential by tandard voltage-clam... 21316226
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 92.0 nM 7.04 Inhibition of Cav3.2 alpha1H at -80 mV holding potential by tandard voltage-clam... 21316226
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 92.0 nM 7.04 Inhibition of human Cav3.2 T-type Ca2+ channel expressed in HEK293 cells assesse... 36075145
Voltage-dependent T-type calcium channel subunit alpha-1I IC50 = 98.0 nM 7.01 Antagonist activity at Cav3.3 alpha1i expressed in HEK293 cells at -80 mV by sta... 21316226
Unchecked IC50 = 384.0 nM 6.42 Antagonist activity at hyperpolarized T-type calcium channel by FLIPR assay 24900239

Literature References

PubMed DOI Target Context # Activities
21316226 10.1016/j.bmcl.2011.01.089 Rattus norvegicus 10
- 10.6019/CHEMBL5303304 Fibroblast 9
- 10.6019/CHEMBL5303304 U2OS 6
- 10.6019/CHEMBL5303304 HEK-293T 5
24900239 10.1021/ml100170e Unchecked 5
21316226 10.1016/j.bmcl.2011.01.089 Canis familiaris 4
21316226 10.1016/j.bmcl.2011.01.089 Rhesus monkey 4
21316226 10.1016/j.bmcl.2011.01.089 Voltage-dependent T-type calcium channel subunit alpha-1I 4
- 10.6019/CHEMBL3301361 ADMET 3
24900239 10.1021/ml100170e LLC-PK1 2
21316226 10.1016/j.bmcl.2011.01.089 Unchecked 2
21316226 10.1016/j.bmcl.2011.01.089 Voltage-dependent R-type calcium channel subunit alpha-1E 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
21316226 10.1016/j.bmcl.2011.01.089 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21316226 10.1016/j.bmcl.2011.01.089 Mus musculus 1
21316226 10.1016/j.bmcl.2011.01.089 Voltage-dependent N-type calcium channel subunit alpha-1B 1
21316226 10.1016/j.bmcl.2011.01.089 Voltage-dependent P/Q-type calcium channel subunit alpha-1A 1
21316226 10.1016/j.bmcl.2011.01.089 Voltage-dependent L-type calcium channel subunit alpha-1C 1
21316226 10.1016/j.bmcl.2011.01.089 Voltage-dependent T-type calcium channel subunit alpha-1H 1
21316226 10.1016/j.bmcl.2011.01.089 Voltage-dependent T-type calcium channel subunit alpha-1G 1

Data from ChEMBL 36 via Core Engine