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Compound Detail

CHEMBL5195145

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COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3c[nH]cn3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195145
Phase Preclinical
Structure Type MOL
InChI Key AOCQTKJNMPPTJU-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.44
ALogP
5
HBA
2
HBD
84.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25FN6O
MW 444.51
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

Ki 6 meas. best 8.55
EC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 4
CHEMBL1853
 Ki 8.55 8.55 2.8 2
Somatostatin receptor type 4
CHEMBL1853
 EC50 8.22 8.22 6.0 1
Somatostatin receptor type 3
CHEMBL2028
 EC50 8.22 8.22 6.0 1
Somatostatin receptor type 1
CHEMBL1917
 Ki 5.99 5.99 1032.0 2
Somatostatin receptor type 2
CHEMBL1804
 Ki 5.26 5.26 5434.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 4 Ki = 2.8 nM 8.55 Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membran... 34458738
Somatostatin receptor type 4 Ki = 2.79 nM 8.55 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 4 EC50 = 6.0 nM 8.22 Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells as... 34458738
Somatostatin receptor type 3 EC50 = 6.02 nM 8.22 Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was perf... -
Somatostatin receptor type 1 Ki = 1032.0 nM 5.99 Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 1 Ki = 1032.0 nM 5.99 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 2 Ki = 5434.0 nM 5.26 Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membra... 34458738
Somatostatin receptor type 2 Ki = 5434.0 nM 5.26 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -

Literature References

PubMed DOI Target Context # Activities
34458738 10.1039/D1MD00044F Somatostatin receptor type 4 2
34458738 10.1039/D1MD00044F Somatostatin receptor type 2 1
34458738 10.1039/D1MD00044F Somatostatin receptor type 1 1
34458738 10.1039/D1MD00044F Somatostatin receptor type 3 1
34458738 10.1039/D1MD00044F Somatostatin receptor type 5 1

Data from ChEMBL 36 via Core Engine