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Compound Detail

CHEMBL5180551

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Clc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180551
Phase Preclinical
Structure Type MOL
InChI Key IKADGSKSFBAGRU-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

430.9
MW (Da)
4.95
ALogP
4
HBA
2
HBD
75.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23ClN6
MW 430.94
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.94

Activity Summary

Ki 6 meas. best 8.85
EC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 4
CHEMBL1853
 EC50 8.89 8.89 1.3 1
Somatostatin receptor type 3
CHEMBL2028
 EC50 8.89 8.89 1.3 1
Somatostatin receptor type 4
CHEMBL1853
 Ki 8.85 8.85 1.4 2
Somatostatin receptor type 1
CHEMBL1917
 Ki 6.21 6.21 624.4 1
Somatostatin receptor type 3
CHEMBL2028
 Ki 5.39 5.39 4072.0 1
Somatostatin receptor type 2
CHEMBL1804
 Ki 5.11 5.11 7693.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 4 EC50 = 1.3 nM 8.89 Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells as... 34458738
Somatostatin receptor type 3 EC50 = 1.28 nM 8.89 Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was perf... -
Somatostatin receptor type 4 Ki = 1.4 nM 8.85 Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membran... 34458738
Somatostatin receptor type 4 Ki = 1.42 nM 8.85 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 1 Ki = 624.4 nM 6.21 Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 3 Ki = 4072.0 nM 5.39 Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 2 Ki = 7693.0 nM 5.11 Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membra... 34458738
Somatostatin receptor type 2 Ki = 7693.0 nM 5.11 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