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Compound Detail

CHEMBL406359

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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406359
Phase Preclinical
Structure Type MOL
InChI Key YLMFCHMPSNYJTO-KYAQRFMDSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

631.7
MW (Da)
4.41
ALogP
8
HBA
3
HBD
167.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37N5O8
MW 631.69
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.46

Activity Summary

Ki 4 meas. best 9.3
IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 9.3 8.0 0.5 3
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 7.49 7.49 32.7 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 6.29 6.29 507.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 0.5 nM 9.3 Binding affinity (affinity state 1) for Cholecystokinin type B receptor, was det... 9397175
Gastrin/cholecystokinin type B receptor Ki = 26.3 nM 7.58 Compound was tested for the affinity against Cholecystokinin type B receptor on ... 9397175
Gastrin/cholecystokinin type B receptor Ki = 32.7 nM 7.49 Compound was tested for binding affinity against rat brain Cholecystokinin type ... 9397175
Gastrin/cholecystokinin type B receptor Ki = 75.5 nM 7.12 Binding affinity (affinity state 2) for Cholecystokinin type B receptor, was det... 9397175
Gastrin/cholecystokinin type B receptor IC50 = 507.0 nM 6.29 Inhibition of inositol phosphate production induced by Cholecystokinin type B re... 9397175

Literature References

PubMed DOI Target Context # Activities
9397175 10.1021/jm970439a Gastrin/cholecystokinin type B receptor 7
9397175 10.1021/jm970439a Unchecked 1

Data from ChEMBL 36 via Core Engine