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

CHEMBL1257173

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(Nc1nc(-c2ccccn2)cs1)N1CCC2(CC1)CN(c1ccccc1)C(=O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257173
Phase Preclinical
Structure Type MOL
InChI Key DYYWGBGGQGPOAP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
16
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.23
ALogP
6
HBA
1
HBD
87.7
PSA (Ų)
0.67
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 C22H21N5O3S
MW 435.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.62

Activity Summary

Ki 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 5
CHEMBL4561
 Ki 8.7 8.7 2.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 0.6 mL.min-1.g-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 0.6 mL.min-1.g-1 Homo sapiens
CL 0.5 mL.min-1.g-1 Rattus norvegicus
Fu 0.01 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 5 Ki = 1.995 nM 8.7 Antagonist activity at human NPY Y5 receptor 20813523
Neuropeptide Y receptor type 5 Ki = 1.995 nM 8.7 Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assesse... 20951033

Literature References

PubMed DOI Target Context # Activities
20813523 10.1016/j.bmcl.2010.08.041 Liver microsomes 2
20951033 10.1016/j.bmcl.2010.09.064 Liver microsomes 2
20813523 10.1016/j.bmcl.2010.08.041 Neuropeptide Y receptor type 5 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 1A2 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 2C19 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 2C9 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 2D6 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 3A4 1
20951033 10.1016/j.bmcl.2010.09.064 Neuropeptide Y receptor type 5 1
20951033 10.1016/j.bmcl.2010.09.064 Cytochrome P450 1A2 1
20951033 10.1016/j.bmcl.2010.09.064 Cytochrome P450 2C9 1
20951033 10.1016/j.bmcl.2010.09.064 Cytochrome P450 2C19 1
20951033 10.1016/j.bmcl.2010.09.064 Cytochrome P450 2D6 1
20951033 10.1016/j.bmcl.2010.09.064 Cytochrome P450 3A4 1
20951033 10.1016/j.bmcl.2010.09.064 Brain 1
20951033 10.1016/j.bmcl.2010.09.064 ADMET 1

Data from ChEMBL 36 via Core Engine