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Compound Detail

CHEMBL5178013

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COc1ccc2[nH]cc(Cc3nnc(Cc4ccccc4)n3CCCc3c[nH]cn3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178013
Phase Preclinical
Structure Type MOL
InChI Key SUUYYGBYRVBMCY-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.31
ALogP
5
HBA
2
HBD
84.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6O
MW 426.52
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

Ki 6 meas. best 8.51
EC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 4
CHEMBL1853
 Ki 8.51 8.51 3.1 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 5.76 5.76 1716.0 2
Somatostatin receptor type 2
CHEMBL1804
 Ki 5.15 5.15 7103.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 4 Ki = 3.1 nM 8.51 Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membran... 34458738
Somatostatin receptor type 4 Ki = 3.11 nM 8.51 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 = 5.97 nM 8.22 Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was perf... -
Somatostatin receptor type 1 Ki = 1716.0 nM 5.76 Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 1 Ki = 1716.0 nM 5.76 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 2 Ki = 7103.0 nM 5.15 Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membra... 34458738
Somatostatin receptor type 2 Ki = 7103.0 nM 5.15 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