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Compound Detail

CHEMBL560590

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O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560590
Phase Preclinical
Structure Type MOL
InChI Key BIODYGOZWZNCAG-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
4.72
ALogP
2
HBA
1
HBD
45.2
PSA (Ų)
0.75
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 C22H23N3O
MW 345.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.27

Activity Summary

IC50 10 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.1 8.14 0.8 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 8.34 7.34 4.6 7
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.8 nM 9.1 Inhibition of rabbit brain FAAH -
Fatty-acid amide hydrolase 1 IC50 = 4.6 nM 8.34 Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-m... -
Fatty-acid amide hydrolase 1 IC50 = 16.0 nM 7.8 Inhibition of FAAH (unknown origin) 23218778
Fatty-acid amide hydrolase 1 IC50 = 16.2 nM 7.79 Inhibition of FAAH 19515560
Fatty-acid amide hydrolase 1 IC50 = 16.2 nM 7.79 Inhibition of recombinant human N-terminal -His6 tagged FAAH (32 to 579 residues... 27766867
Fatty-acid amide hydrolase 1 IC50 = 17.0 nM 7.77 Inhibition of rat FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-met... -
Fatty-acid amide hydrolase 1 IC50 = 33.0 nM 7.48 Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-A... 21899370
Unchecked IC50 = 66.0 nM 7.18 Inhibition of guinea pig brain FAAH -
Fatty-acid amide hydrolase 1 IC50 = 595.0 nM 6.22 Inhibition of recombinant human N-terminal -His6 tagged FAAH (32 to 579 residues... 27766867
Fatty-acid amide hydrolase 1 IC50 = 1090.0 nM 5.96 Irreversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-... 23891163

Literature References

PubMed DOI Target Context # Activities
23891163 10.1016/j.bmc.2013.06.034 Fatty-acid amide hydrolase 1 4
- 10.1039/C2MD00307D Unchecked 3
27766867 10.1021/acs.jmedchem.6b00538 Fatty-acid amide hydrolase 1 3
- 10.1039/C2MD00307D Fatty-acid amide hydrolase 1 2
- 10.1039/C2MD20146A Fatty-acid amide hydrolase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21505060 10.1124/jpet.111.180257 Fatty-acid amide hydrolase 1 2
19515560 10.1016/j.bmcl.2009.05.097 Unchecked 1
19515560 10.1016/j.bmcl.2009.05.097 Fatty-acid amide hydrolase 1 1
21899370 10.1021/jm200723m Fatty-acid amide hydrolase 1 1
23287055 10.1016/j.ejmech.2012.11.035 Fatty-acid amide hydrolase 1 1
23218778 10.1016/j.bmc.2012.11.006 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