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Compound Detail

CHEMBL4438972

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Nc1ncc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438972
Phase Preclinical
Structure Type MOL
InChI Key RNWIDHFRJFXZOI-DQXUBXGMSA-N
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
10
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
5.02
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.54
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 C24H22F3N5O2
MW 469.47
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.32

Activity Summary

IC50 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 9.22 9.22 0.6 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 8.21 8.21 6.2 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 8.19 8.19 6.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 72767.85 ng.hr.mL-1 Rattus norvegicus
AUC 111264.39 ng.hr.mL-1 Rattus norvegicus
AUC 480267.81 ng.hr.mL-1 Rattus norvegicus
AUC 90138.24 ng.hr.mL-1 Rattus norvegicus
CL 0.6 mL.min-1.kg-1 Rattus norvegicus
CL 0.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 7800.0 nM Rattus norvegicus
F 46.0 % Rattus norvegicus
T1/2 17.2 hr Rattus norvegicus
T1/2 17.2 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 = 0.6 nM 9.22 Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... 30503633
Fatty-acid amide hydrolase 1 IC50 = 6.2 nM 8.21 Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... 30503633
Cytochrome P450 2C9 IC50 = 6.5 nM 8.19 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