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Compound Detail

CHEMBL390519

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O=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390519
Phase Preclinical
Structure Type MOL
InChI Key RKPUHYCGNGSOCF-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.89
ALogP
4
HBA
3
HBD
104.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N3O4
MW 477.61
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.70

Activity Summary

Ki 5 meas. best 7.94
Kd 2 meas. best 9.06
IC50 1 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Kd 9.06 9.06 0.9 2
Gastrin/cholecystokinin type B receptor
CHEMBL5595
 Ki 7.94 7.94 11.5 1
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 Ki 7.87 7.87 13.5 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 7.71 7.71 19.5 1
Gastrin/cholecystokinin type B receptor
CHEMBL5595
 IC50 7.71 7.71 19.5 1
Cholecystokinin receptor type A
CHEMBL3501
 Ki 6.3 6.275 501.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Kd = 0.871 nM 9.06 Antagonist activity against CCK2 receptor estimated from single shifts of pentag... 16250639
Gastrin/cholecystokinin type B receptor Kd = 0.871 nM 9.06 Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibit... 17536796
Gastrin/cholecystokinin type B receptor Ki = 11.48 nM 7.94 Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa 17536796
Gastrin/cholecystokinin type B receptor Ki = 13.49 nM 7.87 Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radiolig... 16250639
Gastrin/cholecystokinin type B receptor IC50 = 19.5 nM 7.71 Concentration required to inhibit the binding of [125I]-BH-CCK-8S radioligand to... 16250639
Gastrin/cholecystokinin type B receptor Ki = 19.5 nM 7.71 Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... 17536796
Cholecystokinin receptor type A Ki = 501.19 nM 6.3 Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancre... 18201065
Cholecystokinin receptor type A Ki = 562.34 nM 6.25 Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioliga... 16250639

Literature References

PubMed DOI Target Context # Activities
16250639 10.1021/jm0490686 Gastrin/cholecystokinin type B receptor 5
17536796 10.1021/jm070139l Gastrin/cholecystokinin type B receptor 5
16250639 10.1021/jm0490686 Cholecystokinin receptor type A 1
16250639 10.1021/jm0490686 No relevant target 1
17536796 10.1021/jm070139l Cholecystokinin receptor type A 1
18201065 10.1021/jm070880t Gastrin/cholecystokinin type B receptor 1
18201065 10.1021/jm070880t Cholecystokinin receptor type A 1

Data from ChEMBL 36 via Core Engine