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Compound Detail

CHEMBL113718

IQM-95333
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113718
Name IQM-95333
Phase Preclinical
Structure Type MOL
InChI Key JRSRZYFBWXHHNX-ZNZIZOMTSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

559.7
MW (Da)
4.11
ALogP
5
HBA
3
HBD
123.8
PSA (Ų)
0.40
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 C31H37N5O5
MW 559.67
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.60

Activity Summary

IC50 6 meas. best 9.19
Ki 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 9.19 9.19 0.6 2
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.8 8.8 1.6 4
Cholecystokinin receptor type A
CHEMBL2871
 Ki 5.54 5.54 2890.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 5.54 5.54 2910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 0.64 nM 9.19 Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed rat panc... 11708921
Rattus norvegicus IC50 = 0.64 nM 9.19 Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed pancreat... 11405658
Cholecystokinin receptor type A IC50 = 1.59 nM 8.8 Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Chol... 10579828
Cholecystokinin receptor type A IC50 = 1.59 nM 8.8 Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancr... 11708921
Cholecystokinin receptor type A IC50 = 1.59 nM 8.8 Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in ... 11405658
Cholecystokinin receptor type A IC50 = 1.59 nM 8.8 Inhibition of 71 pM [125I]BH-(Thr,Nle)CCK-9 binding to rat cholecystokinin 1 rec... 16033264
Cholecystokinin receptor type A Ki = 2890.0 nM 5.54 Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of ... 9341915
Gastrin/cholecystokinin type B receptor Ki = 2910.0 nM 5.54 Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cer... 9341915

Literature References

PubMed DOI Target Context # Activities
10579828 10.1021/jm991078x Rattus norvegicus 8
10579828 10.1021/jm991078x Cholecystokinin receptor type A 1
10579828 10.1021/jm991078x Gastrin/cholecystokinin type B receptor 1
11708921 10.1021/jm010898i Cholecystokinin receptor type A 1
11708921 10.1021/jm010898i Gastrin/cholecystokinin type B receptor 1
11708921 10.1021/jm010898i Rattus norvegicus 1
9341915 10.1021/jm9703247 Cholecystokinin receptor type A 1
9341915 10.1021/jm9703247 Gastrin/cholecystokinin type B receptor 1
9341915 10.1021/jm9703247 Cholecystokinin receptor 1
11405658 10.1021/jm010813d Cholecystokinin receptor type A 1
11405658 10.1021/jm010813d Gastrin/cholecystokinin type B receptor 1
11405658 10.1021/jm010813d Rattus norvegicus 1
16033264 10.1021/jm0501127 Cholecystokinin receptor type A 1
16033264 10.1021/jm0501127 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine