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Compound Detail

CHEMBL5176020

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Cn1cc(CCc2nnc(Cc3ccc(Cl)c(Cl)c3)n2CCCc2c[nH]cn2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176020
Phase Preclinical
Structure Type MOL
InChI Key HAVOYAUVXMOTJN-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
5.81
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26Cl2N6
MW 493.44
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.15

Activity Summary

Ki 6 meas. best 7.39
EC50 2 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 4
CHEMBL1853
 EC50 7.67 7.67 21.3 1
Somatostatin receptor type 3
CHEMBL2028
 EC50 7.67 7.67 21.3 1
Somatostatin receptor type 4
CHEMBL1853
 Ki 7.39 7.39 40.4 2
Somatostatin receptor type 1
CHEMBL1917
 Ki 5.5 5.5 3172.0 2
Somatostatin receptor type 3
CHEMBL2028
 Ki 5.16 5.16 6989.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 4 EC50 = 21.3 nM 7.67 Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells as... 34458738
Somatostatin receptor type 3 EC50 = 21.3 nM 7.67 Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was perf... -
Somatostatin receptor type 4 Ki = 40.4 nM 7.39 Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membran... 34458738
Somatostatin receptor type 4 Ki = 40.4 nM 7.39 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 1 Ki = 3172.0 nM 5.5 Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 1 Ki = 3172.0 nM 5.5 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 3 Ki = 6989.0 nM 5.16 Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 3 Ki = 6989.0 nM 5.16 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