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Compound Detail

CHEMBL333979

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CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333979
Phase Preclinical
Structure Type MOL
InChI Key CSLQDBKCYLRNLU-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
5.14
ALogP
4
HBA
2
HBD
85.0
PSA (Ų)
0.43
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 C29H32FN5O3
MW 517.61
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.34

Activity Summary

Ki 6 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 9.68 9.3367 0.2 3
Cholecystokinin receptor type A
CHEMBL2871
 Ki 7.14 6.9133 72.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 0.2089 nM 9.68 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... 11020274
Gastrin/cholecystokinin type B receptor Ki = 0.2512 nM 9.6 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... 11020274
Gastrin/cholecystokinin type B receptor Ki = 1.862 nM 8.73 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... 11020274
Cholecystokinin receptor type A Ki = 72.44 nM 7.14 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... 11020274
Cholecystokinin receptor type A Ki = 125.89 nM 6.9 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... 11020274
Cholecystokinin receptor type A Ki = 199.53 nM 6.7 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... 11020274

Literature References

PubMed DOI Target Context # Activities
11020274 10.1021/jm990967h Cholecystokinin receptor type A 3
11020274 10.1021/jm990967h Gastrin/cholecystokinin type B receptor 3
11020274 10.1021/jm990967h Unchecked 3

Data from ChEMBL 36 via Core Engine