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Compound Detail

CHEMBL1907711

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CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1907711
Phase Preclinical
Structure Type MOL
InChI Key QMWNDDGZWIQCAV-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
5.25
ALogP
2
HBA
1
HBD
48.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20ClN3O
MW 413.91
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor
CHEMBL2096986
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor IC50 = 1400.0 nM 5.85 Half-maximal inhibition of [125I]-CCK-33 binding to rat pancreas cholecystokinin... 2885419

Literature References

PubMed DOI Target Context # Activities
2885419 10.1021/jm00390a019 Cholecystokinin receptor 1
2885419 10.1021/jm00390a019 Cholecystokinin receptor type A 1
2885419 10.1021/jm00390a019 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine