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Compound Detail

CHEMBL2311098

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C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311098
Phase Preclinical
Structure Type BOTH
InChI Key KYHOGWCSGFSFNN-ZPNQYTIUSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

1178.8
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C58H68ClN11O10S2
MW 1178.84

Activity Summary

Ki 8 meas. best 8.26
IC50 2 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor
CHEMBL2096977
 IC50 9.28 9.12 0.5 2
Somatostatin receptor type 2
CHEMBL1804
 Ki 8.26 7.92 5.5 2
Somatostatin receptor type 5
CHEMBL1792
 Ki 7.32 7.235 48.0 2
Somatostatin receptor type 3
CHEMBL2028
 Ki 7.03 6.985 93.0 2
Somatostatin receptor type 4
CHEMBL1853
 Ki 6.0 6.0 1000.0 1
Somatostatin receptor type 1
CHEMBL1917
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor IC50 = 0.53 nM 9.28 Antagonism of in vitro SRIF inhibition of GH release from rat pituitary cells in... 11312929
Somatostatin receptor IC50 = 1.1 nM 8.96 Antagonism of in vitro SRIF inhibition of GH release in rat in vitro pituitary c... 10354394
Somatostatin receptor type 2 Ki = 5.51 nM 8.26 Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-2 recepto... 11312929
Somatostatin receptor type 2 Ki = 26.0 nM 7.58 The compound was tested for binding affinity against human Somatostatin receptor... 10354394
Somatostatin receptor type 5 Ki = 48.0 nM 7.32 The compound was tested for binding affinity against human Somatostatin receptor... 10354394
Somatostatin receptor type 5 Ki = 70.7 nM 7.15 Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 recepto... 11312929
Somatostatin receptor type 3 Ki = 93.0 nM 7.03 The compound was tested for binding affinity against human Somatostatin receptor... 10354394
Somatostatin receptor type 3 Ki = 115.1 nM 6.94 Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-3 recepto... 11312929
Somatostatin receptor type 1 Ki = 1000.0 nM 6.0 Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-1 recepto... 11312929
Somatostatin receptor type 4 Ki = 1000.0 nM 6.0 Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 recepto... 11312929

Literature References

PubMed DOI Target Context # Activities
11312929 10.1021/jm0005048 Somatostatin receptor type 1 1
11312929 10.1021/jm0005048 Somatostatin receptor type 2 1
11312929 10.1021/jm0005048 Somatostatin receptor type 3 1
11312929 10.1021/jm0005048 Somatostatin receptor type 4 1
11312929 10.1021/jm0005048 Somatostatin receptor type 5 1
11312929 10.1021/jm0005048 Somatostatin receptor 1
10354394 10.1021/jm9806289 Somatostatin receptor type 1 1
10354394 10.1021/jm9806289 Somatostatin receptor type 2 1
10354394 10.1021/jm9806289 Somatostatin receptor type 3 1
10354394 10.1021/jm9806289 Somatostatin receptor type 4 1
10354394 10.1021/jm9806289 Somatostatin receptor type 5 1
10354394 10.1021/jm9806289 Somatostatin receptor 1

Data from ChEMBL 36 via Core Engine