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Compound Detail

CHEMBL285921

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Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285921
Phase Preclinical
Structure Type MOL
InChI Key ROLRUNMSDPGQLT-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

635.7
MW (Da)
4.29
ALogP
7
HBA
3
HBD
148.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H34FN9O3
MW 635.70
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 9.42 8.9875 0.4 4
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.04 7.4775 9.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 0.38 nM 9.42 Inhibition of [125I]-Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin t... -
Gastrin/cholecystokinin type B receptor IC50 = 0.68 nM 9.17 Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystoki... 9873368
Gastrin/cholecystokinin type B receptor IC50 = 0.68 nM 9.17 Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor... -
Gastrin/cholecystokinin type B receptor IC50 = 6.4 nM 8.19 Inhibition of [125I]-Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin t... -
Cholecystokinin receptor type A IC50 = 9.2 nM 8.04 Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type A receptor... -
Cholecystokinin receptor type A IC50 = 14.0 nM 7.85 Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystoki... 9873368
Cholecystokinin receptor type A IC50 = 14.0 nM 7.85 Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin ty... -
Cholecystokinin receptor type A IC50 = 670.0 nM 6.17 Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type A receptor... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00609-9 Gastrin/cholecystokinin type B receptor 3
- 10.1016/S0960-894X(96)00609-9 Cholecystokinin receptor type A 3
- 10.1016/S0960-894X(96)00609-9 Unchecked 3
9873368 10.1016/s0960-894x(98)00237-6 Gastrin/cholecystokinin type B receptor 1
9873368 10.1016/s0960-894x(98)00237-6 Cholecystokinin receptor type A 1
9873368 10.1016/s0960-894x(98)00237-6 Cholecystokinin receptor 1

Data from ChEMBL 36 via Core Engine