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Compound Detail

CHEMBL4474161

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Cc1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cnc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474161
Phase Preclinical
Structure Type MOL
InChI Key HPWXZEVJFZKRBB-NYXAKURHSA-N
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
10
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
5.93
ALogP
5
HBA
2
HBD
90.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25F3N4O2
MW 482.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 8.89 8.89 1.3 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 8.04 8.04 9.2 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 8.04 8.04 9.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 52593.59 ng.hr.mL-1 Rattus norvegicus
AUC 79855.4 ng.hr.mL-1 Rattus norvegicus
AUC 546683.83 ng.hr.mL-1 Rattus norvegicus
AUC 38649.05 ng.hr.mL-1 Rattus norvegicus
CL 0.8 mL.min-1.kg-1 Rattus norvegicus
CL 0.8 mL.min-1.kg-1 Rattus norvegicus
Cmax 6700.0 nM Rattus norvegicus
F 46.0 % Rattus norvegicus
T1/2 17.0 hr Rattus norvegicus
T1/2 17.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 1.3 nM 8.89 Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... 30503633
Fatty-acid amide hydrolase 1 IC50 = 9.2 nM 8.04 Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... 30503633
Cytochrome P450 2C9 IC50 = 9.2 nM 8.04 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 30503633

Literature References

PubMed DOI Target Context # Activities
30503633 10.1016/j.bmcl.2018.11.048 ADMET 36
30503633 10.1016/j.bmcl.2018.11.048 Unchecked 14
30503633 10.1016/j.bmcl.2018.11.048 Rattus norvegicus 4
30503633 10.1016/j.bmcl.2018.11.048 Fatty-acid amide hydrolase 1 2
30503633 10.1016/j.bmcl.2018.11.048 Cytochrome P450 3A4 2
30503633 10.1016/j.bmcl.2018.11.048 Cytochrome P450 1A2 1
30503633 10.1016/j.bmcl.2018.11.048 Cytochrome P450 2C9 1
30503633 10.1016/j.bmcl.2018.11.048 Cytochrome P450 2C19 1
30503633 10.1016/j.bmcl.2018.11.048 Cytochrome P450 2D6 1
30503633 10.1016/j.bmcl.2018.11.048 Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine