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Compound Detail

CHEMBL3350037

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C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350037
Phase Preclinical
Structure Type MOL
InChI Key DEQANNDTNATYII-JDBXKHNRSA-N
11
Targets
34
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

1019.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C49H66N10O10S2
MW 1019.26

Activity Summary

Ki 21 meas. best 10.28
IC50 12 meas. best 10.7
Kd 1 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 2
CHEMBL1804
 IC50 10.7 9.85 0.0 2
Somatostatin receptor type 2
CHEMBL1804
 Ki 10.28 9.3871 0.1 7
Somatostatin receptor type 2
CHEMBL3207
 IC50 9.55 9.55 0.3 1
Rattus norvegicus
CHEMBL376
 IC50 9.28 9.28 0.5 1
Somatostatin receptor type 2
CHEMBL1804
 Kd 9.21 9.21 0.6 1
Somatostatin receptor type 5
CHEMBL1792
 IC50 9.11 8.385 0.8 2
Somatostatin receptor type 5
CHEMBL4318
 IC50 8.98 8.98 1.0 1
Somatostatin receptor
CHEMBL2111436
 IC50 8.96 8.96 1.1 1
Somatostatin receptor type 4
CHEMBL1853
 IC50 8.52 8.52 3.0 1
Somatostatin receptor type 3
CHEMBL2238
 IC50 8.52 8.52 3.0 1
Somatostatin receptor type 5
CHEMBL1792
 Ki 8.3 7.895 5.0 4
Somatostatin receptor type 3
CHEMBL2028
 Ki 8.3 7.8925 5.0 4
Unchecked
CHEMBL612545
 IC50 7.83 7.83 14.7 1
Somatostatin receptor type 3
CHEMBL2028
 IC50 7.03 7.03 92.9 1
Somatostatin receptor type 1
CHEMBL1917
 Ki 6.65 6.4575 224.0 4
Somatostatin receptor type 4
CHEMBL1853
 Ki 6.4 6.06 398.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 2 IC50 = 0.02 nM 10.7 Inhibitory concentration against human somatostatin receptor type 2 in CC531 cel... 16220980
Somatostatin receptor type 2 Ki = 0.053 nM 10.28 Displacement of [125I]-somatostatin from human SSTR2 expressed in CHO-K1 cells 24342240
Somatostatin receptor type 2 IC50 = 0.28 nM 9.55 Tested for inhibition of radioligand binding to cloned somatostatin receptor mSS... 9216843
Somatostatin receptor type 2 Ki = 0.3 nM 9.52 In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell... 9822540
Somatostatin receptor type 2 Ki = 0.3162 nM 9.5 Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[... 12773038
Somatostatin receptor type 2 Ki = 0.5012 nM 9.3 Binding affinity for SSTR2 receptors of rat cortex membranes was determined by u... 9871736
Rattus norvegicus IC50 = 0.52 nM 9.28 Tested for inhibition of growth hormone (GH)release from primary cultures of mal... 9216843
Somatostatin receptor type 2 Ki = 0.57 nM 9.24 Binding affinity towards somatostatin receptor type 2 16220980
Somatostatin receptor type 2 Kd = 0.61 nM 9.21 Binding affinity to human SST2 receptor 27543388
Somatostatin receptor type 2 Ki = 0.645 nM 9.19 Displacement of [125I]-somatostatin from human sst2a receptor after 2 hrs by bet... -
Somatostatin receptor type 5 IC50 = 0.77 nM 9.11 Tested for inhibition of radioligand binding to cloned somatostatin receptor hSS... 9216843
Somatostatin receptor type 2 IC50 = 1.0 nM 9.0 Binding affinity for SSTR2 receptors of rat cortex membranes was determined by u... 9871736
Somatostatin receptor type 5 IC50 = 1.04 nM 8.98 Tested for inhibition of radioligand binding to cloned somatostatin receptor rSS... 9216843
Somatostatin receptor IC50 = 1.1 nM 8.96 Displacement of [125I-Tyr-11]-SRIF from SSTR of human NCI-H69 cell membranes 17315859
Somatostatin receptor type 2 Ki = 2.1 nM 8.68 Binding affinity to human SSTR2A 18656351
Somatostatin receptor type 4 IC50 = 3.0 nM 8.52 Tested for inhibition of radioligand binding to cloned somatostatin receptor hSS... 9216843
Somatostatin receptor type 3 IC50 = 3.0 nM 8.52 Tested for inhibition of radioligand binding to cloned somatostatin receptor mSS... 9216843
Somatostatin receptor type 3 Ki = 5.012 nM 8.3 Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[... 12773038
Somatostatin receptor type 5 Ki = 5.012 nM 8.3 Binding affinity towards human Somatostatin receptor type 5 (sst5) using Tyr11-[... 12773038
Somatostatin receptor type 5 Ki = 6.8 nM 8.17 Binding affinity towards somatostatin receptor type 5 16220980

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
20014752 10.1021/tx900326k Hepatotoxicity 3
16220980 10.1021/jm050376t Somatostatin receptor type 2 2
- 10.1039/C2MD20265D Somatostatin receptor type 4 2
9871736 10.1016/s0960-894x(98)00187-5 Somatostatin receptor type 2 2
16220980 10.1021/jm050376t Somatostatin receptor type 3 2
- 10.1039/C2MD20265D Somatostatin receptor type 3 2
9216843 10.1021/jm960850i Somatostatin receptor type 5 2
9216843 10.1021/jm960850i Rattus norvegicus 2
16220980 10.1021/jm050376t Somatostatin receptor type 5 2
- 10.1039/C2MD20265D Somatostatin receptor type 5 2
- 10.1039/C2MD20265D Somatostatin receptor type 2 2
- 10.1039/C2MD20265D Somatostatin receptor type 1 2
27543388 10.1016/j.bmc.2016.08.001 Somatostatin receptor type 2 1
12773038 10.1021/jm021093t Somatostatin receptor type 1 1
9216843 10.1021/jm960850i Unchecked 1
9216843 10.1021/jm960850i Somatostatin receptor type 2 1
11448228 10.1021/jm010816q Somatostatin receptor type 5 1

Data from ChEMBL 36 via Core Engine