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Compound Detail

CHEMBL595560

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O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4)n3)CC2)c2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595560
Phase Preclinical
Structure Type MOL
InChI Key RVLHZDSBPUFJHK-VVONHTQRSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.46
ALogP
6
HBA
1
HBD
86.1
PSA (Ų)
0.69
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 C22H20N4O3
MW 388.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 5
CHEMBL2548
 IC50 8.66 8.66 2.2 1
Neuropeptide Y receptor type 5
CHEMBL4561
 IC50 8.64 8.64 2.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 5 IC50 = 2.2 nM 8.66 Inhibition of rat Y5 receptor 19720539
Neuropeptide Y receptor type 5 IC50 = 2.3 nM 8.64 Displacement of [125I]PYY from human recombinant Y5 receptor 19720539

Literature References

PubMed DOI Target Context # Activities
19720539 10.1016/j.bmc.2009.08.019 Neuropeptide Y receptor type 5 2
19720539 10.1016/j.bmc.2009.08.019 Rattus norvegicus 2
19720539 10.1016/j.bmc.2009.08.019 LLC-PK1 2
19720539 10.1016/j.bmc.2009.08.019 ADMET 2
19720539 10.1016/j.bmc.2009.08.019 Hepatocyte 1
19720539 10.1016/j.bmc.2009.08.019 No relevant target 1
19720539 10.1016/j.bmc.2009.08.019 Brain 1
19720539 10.1016/j.bmc.2009.08.019 Cerebrospinal fluid 1

Data from ChEMBL 36 via Core Engine