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Compound Detail

CHEMBL5193727

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Fc1ccc2c(Cc3nnc(Cc4cccc(C(F)(F)F)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193727
Phase Preclinical
Structure Type MOL
InChI Key HRMZYZYVRKSGFD-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
5.45
ALogP
4
HBA
2
HBD
75.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22F4N6
MW 482.49
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.23

Activity Summary

Ki 7 meas. best 9.17
EC50 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 4
CHEMBL1853
 EC50 9.7 9.7 0.2 1
Somatostatin receptor type 3
CHEMBL2028
 EC50 9.6 9.6 0.2 1
Somatostatin receptor type 4
CHEMBL1853
 Ki 9.17 9.16 0.7 2
Somatostatin receptor type 1
CHEMBL1917
 Ki 6.26 6.26 543.6 1
Somatostatin receptor type 3
CHEMBL2028
 Ki 5.79 5.79 1613.0 1
Somatostatin receptor type 2
CHEMBL1804
 Ki 5.48 5.48 3278.0 2
Somatostatin receptor type 5
CHEMBL1792
 Ki 5.18 5.18 6526.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 4 EC50 = 0.2 nM 9.7 Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells as... 34458738
Somatostatin receptor type 3 EC50 = 0.249 nM 9.6 Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was perf... -
Somatostatin receptor type 4 Ki = 0.673 nM 9.17 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 4 Ki = 0.7 nM 9.15 Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membran... 34458738
Somatostatin receptor type 1 Ki = 543.6 nM 6.26 Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 3 Ki = 1613.0 nM 5.79 Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed... 34458738
Somatostatin receptor type 2 Ki = 3278.0 nM 5.48 Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membra... 34458738
Somatostatin receptor type 2 Ki = 3278.0 nM 5.48 Radioligand Binding Assay: Competitive radioligand binding experiments were perf... -
Somatostatin receptor type 5 Ki = 6526.0 nM 5.18 Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed... 34458738

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