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Compound Detail

CHEMBL17645

CGP-71683A
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Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17645
Name CGP-71683A
Phase Preclinical
Structure Type MOL
InChI Key UULIGRNKXHCLQN-WGSAOQKQSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.56
ALogP
6
HBA
3
HBD
110.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N5O2S
MW 475.62
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 12 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 5
CHEMBL4561
 IC50 8.89 8.6275 1.3 4
Neuropeptide Y receptor type 5
CHEMBL2548
 IC50 8.85 8.85 1.4 1
Alpha-2A adrenergic receptor
CHEMBL1867
 IC50 7.01 7.01 97.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 5.72 5.72 1890.0 1
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 5.46 5.46 3500.0 1
Neuropeptide Y receptor type 4
CHEMBL4877
 IC50 5.24 5.24 5740.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.13 5.13 7360.0 2
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 5.08 5.08 8370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 5 IC50 = 1.3 nM 8.89 Inhibitory activity against constitutively activated human Neuropeptide Y recept... 15863317
Neuropeptide Y receptor type 5 IC50 = 1.4 nM 8.85 Compound was tested for rat Neuropeptide Y receptor type 5 10866375
Neuropeptide Y receptor type 5 IC50 = 2.9 nM 8.54 Human Neuropeptide Y5 receptor binding affinity 14741250
Neuropeptide Y receptor type 5 IC50 = 2.9 nM 8.54 Compound was tested for its antagonistic activity against Neuropeptide Y recepto... 10866375
Neuropeptide Y receptor type 5 IC50 = 2.9 nM 8.54 Compound was tested for human Neuropeptide Y receptor type 5 10866375
Alpha-2A adrenergic receptor IC50 = 97.0 nM 7.01 Inhibitory activity against constitutively activated human Alpha-2A adrenergic r... 15863317
Neuropeptide Y receptor type 2 IC50 = 1890.0 nM 5.72 Compound was tested for human Neuropeptide Y receptor type 2 10866375
Melanin-concentrating hormone receptor 1 IC50 = 3500.0 nM 5.46 Inhibitory activity against mutated constitutively activated human Melanin conce... 15863317
Neuropeptide Y receptor type 4 IC50 = 5740.0 nM 5.24 Compound was tested for human Neuropeptide Y receptor type 4 10866375
SARS-CoV-2 IC50 = 7360.0 nM 5.13 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 7360.0 nM 5.13 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
Neuropeptide Y receptor type 1 IC50 = 8370.0 nM 5.08 Compound was tested for human Neuropeptide Y receptor type 1 10866375

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
10866375 10.1016/s0960-894x(00)00177-3 Neuropeptide Y receptor type 5 3
10866375 10.1016/s0960-894x(00)00177-3 LM 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
14741250 10.1016/j.bmcl.2003.11.070 Neuropeptide Y receptor type 5 1
10866375 10.1016/s0960-894x(00)00177-3 Neuropeptide Y receptor type 1 1
10866375 10.1016/s0960-894x(00)00177-3 Neuropeptide Y receptor type 2 1
10866375 10.1016/s0960-894x(00)00177-3 Neuropeptide Y receptor type 4 1
15863317 10.1016/j.bmcl.2005.03.052 Melanin-concentrating hormone receptor 1 1
15863317 10.1016/j.bmcl.2005.03.052 Neuropeptide Y receptor type 5 1
15863317 10.1016/j.bmcl.2005.03.052 Alpha-2A adrenergic receptor 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