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Compound Detail

CHEMBL205455

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CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205455
Phase Preclinical
Structure Type MOL
InChI Key FYFOJUSNDFLZLR-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
5.17
ALogP
5
HBA
2
HBD
119.4
PSA (Ų)
0.52
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N4O5
MW 518.61
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.97

Activity Summary

Ki 7 meas. best 9.0
Kd 2 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Kd 9.01 9.01 1.0 2
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 9.0 8.5267 1.0 3
Gastrin/cholecystokinin type B receptor
CHEMBL5595
 Ki 7.91 7.91 12.3 2
Cholecystokinin receptor type A
CHEMBL1901
 Ki 5.0 4.975 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Kd = 0.9772 nM 9.01 Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated aci... 16570921
Gastrin/cholecystokinin type B receptor Kd = 0.9772 nM 9.01 Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibit... 17536796
Gastrin/cholecystokinin type B receptor Ki = 1.0 nM 9.0 Binding affinity at human CCK2 receptor 18289857
Gastrin/cholecystokinin type B receptor Ki = 5.129 nM 8.29 Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed i... 16570921
Gastrin/cholecystokinin type B receptor Ki = 5.129 nM 8.29 Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... 17536796
Gastrin/cholecystokinin type B receptor Ki = 12.3 nM 7.91 Binding affinity to canine CCK2 receptor 16570921
Gastrin/cholecystokinin type B receptor Ki = 12.3 nM 7.91 Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa 17536796
Cholecystokinin receptor type A Ki = 10000.0 nM 5.0 Binding affinity to human CCK1 receptor 18289857
Cholecystokinin receptor type A Ki = 11220.18 nM 4.95 Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in P... 16570921

Literature References

PubMed DOI Target Context # Activities
16570921 10.1021/jm051219x Gastrin/cholecystokinin type B receptor 3
17536796 10.1021/jm070139l Gastrin/cholecystokinin type B receptor 3
16570921 10.1021/jm051219x Cholecystokinin receptor type A 1
17536796 10.1021/jm070139l Cholecystokinin receptor type A 1
18289857 10.1016/j.bmc.2007.12.047 Gastrin/cholecystokinin type B receptor 1
18289857 10.1016/j.bmc.2007.12.047 Cholecystokinin receptor type A 1

Data from ChEMBL 36 via Core Engine