Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL460273

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460273
Phase Preclinical
Structure Type MOL
InChI Key BHBOSTKQCZEAJM-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
23
PK Parameters
12
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
3.56
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5OS
MW 365.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.01

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 8.0 7.6467 10.0 3
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 7.96 7.6143 11.0 7

Pharmacokinetic Data

Parameter Value Units Species
CL 0.116 L/min Rattus norvegicus
CL 0.032 L/min Rattus norvegicus
CL 0.006 L/min Rattus norvegicus
Cmax 3060.0 nM Rattus norvegicus
Cmax 1580.0 nM Rattus norvegicus
Cmax 301.0 nM Rattus norvegicus
Cmax 26900.0 nM Rattus norvegicus
Cmax 6040.0 nM Rattus norvegicus
F 5.0 % Rattus norvegicus
F 20.0 % Rattus norvegicus
MRT 6.367 hr Rattus norvegicus
MRT 2.25 hr Rattus norvegicus
MRT 0.8167 hr Rattus norvegicus
T1/2 1.567 hr Rattus norvegicus
T1/2 4.4 hr Rattus norvegicus
T1/2 0.5667 hr Rattus norvegicus
Tmax 0.5833 hr Rattus norvegicus
Tmax 1.833 hr Rattus norvegicus
Tmax 0.75 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Vd 45.0 l Rattus norvegicus
Vd 4.6 l Rattus norvegicus
Vd 0.57 l Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 10.0 nM 8.0 Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin 21392988
Fatty-acid amide hydrolase 1 IC50 = 11.0 nM 7.96 Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1... 23218778
Fatty-acid amide hydrolase 1 IC50 = 12.0 nM 7.92 Inhibition of human FAAH after 60 mins 18693015
Fatty-acid amide hydrolase 1 IC50 = 15.0 nM 7.82 Inhibition of human FAAH preincubated for 40 mins 18693015
Fatty-acid amide hydrolase 1 IC50 = 33.0 nM 7.48 Inhibition of human FAAH preincubated for 20 mins 18693015
Fatty-acid amide hydrolase 1 IC50 = 33.0 nM 7.48 Inhibition of FAAH 19515560
Fatty-acid amide hydrolase 1 IC50 = 33.0 nM 7.48 Inhibition of FAAH 21764305
Fatty-acid amide hydrolase 1 IC50 = 34.0 nM 7.47 Inhibition of rat FAAH preincubated for 20 mins 18693015
Fatty-acid amide hydrolase 1 IC50 = 34.0 nM 7.47 Inhibition of rat FAAH 21764305
Fatty-acid amide hydrolase 1 IC50 = 70.0 nM 7.16 Inhibition of human FAAH preincubated for 10 mins 18693015

Literature References

PubMed DOI Target Context # Activities
18693015 10.1016/j.bmcl.2008.07.081 Rattus norvegicus 28
18693015 10.1016/j.bmcl.2008.07.081 Fatty-acid amide hydrolase 1 7
21764305 10.1016/j.bmcl.2011.06.096 Fatty-acid amide hydrolase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
18693015 10.1016/j.bmcl.2008.07.081 Unchecked 1
19515560 10.1016/j.bmcl.2009.05.097 Fatty-acid amide hydrolase 1 1
21392988 10.1016/j.bmcl.2011.02.052 Fatty-acid amide hydrolase 1 1
23218778 10.1016/j.bmc.2012.11.006 Fatty-acid amide hydrolase 1 1
27130358 10.1016/j.bmcl.2016.02.061 Fatty-acid amide hydrolase 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine