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Compound Detail

CHEMBL5177487

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FC(F)(F)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177487
Phase Preclinical
Structure Type MOL
InChI Key UEGBJJMDFDQDAV-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
5.32
ALogP
4
HBA
2
HBD
75.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F3N6
MW 464.50
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 9.1
EC50 2 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 3
CHEMBL2028
 EC50 9.23 9.23 0.6 1
Somatostatin receptor type 4
CHEMBL1853
 EC50 9.22 9.22 0.6 1
Somatostatin receptor type 4
CHEMBL1853
 Ki 9.1 9.09 0.8 2
Somatostatin receptor type 1
CHEMBL1917
 Ki 6.23 6.23 587.6 2
Somatostatin receptor type 2
CHEMBL1804
 Ki 5.63 5.63 2335.0 1
Somatostatin receptor type 3
CHEMBL2028
 Ki 5.63 5.63 2335.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 3 EC50 = 0.585 nM 9.23 Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was perf... -
Somatostatin receptor type 4 EC50 = 0.6 nM 9.22 Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells as... 34458738
Somatostatin receptor type 4 Ki = 0.8 nM 9.1 Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membran... 34458738
Somatostatin receptor type 4 Ki = 0.825 nM 9.08 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 1 Ki = 587.6 nM 6.23 Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 1 Ki = 588.0 nM 6.23 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 3 Ki = 2335.0 nM 5.63 Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 2 Ki = 2335.0 nM 5.63 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