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Compound Detail

CHEMBL99895

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C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99895
Phase Preclinical
Structure Type MOL
InChI Key WFCIXKAZBUIFTR-PKIMSIDOSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

645.8
MW (Da)
4.70
ALogP
8
HBA
5
HBD
167.6
PSA (Ų)
0.12
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47N7O5
MW 645.81
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.56

Activity Summary

Ki 11 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 2
CHEMBL1804
 Ki 11.0 11.0 0.0 3
Somatostatin receptor type 3
CHEMBL2028
 Ki 7.51 7.51 31.0 2
Somatostatin receptor type 4
CHEMBL1853
 Ki 7.09 7.09 81.0 2
Somatostatin receptor type 5
CHEMBL1792
 Ki 6.79 6.79 163.0 2
Somatostatin receptor type 1
CHEMBL1917
 Ki 5.62 5.62 2392.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 2 Ki = 0.01 nM 11.0 Binding affinity towards Somatostatin receptor type 2 (hsst2) 12477342
Somatostatin receptor type 2 Ki = 0.01 nM 11.0 Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cell... 11520208
Somatostatin receptor type 2 Ki = 0.01 nM 11.0 Binding affinity to human somatostatin receptor type 2 27690430
Somatostatin receptor type 3 Ki = 31.0 nM 7.51 Binding affinity towards Somatostatin receptor type 3 (hsst3) 12477342
Somatostatin receptor type 3 Ki = 31.0 nM 7.51 Binding affinity to human somatostatin receptor type 3 27690430
Somatostatin receptor type 4 Ki = 81.0 nM 7.09 Binding affinity towards Somatostatin receptor type 4 (hsst4) 12477342
Somatostatin receptor type 4 Ki = 81.0 nM 7.09 Binding affinity to human somatostatin receptor type 4 27690430
Somatostatin receptor type 5 Ki = 163.0 nM 6.79 Binding affinity towards Somatostatin receptor type 5 (hsst5) 12477342
Somatostatin receptor type 5 Ki = 163.0 nM 6.79 Binding affinity to human somatostatin receptor type 5 27690430
Somatostatin receptor type 1 Ki = 2392.0 nM 5.62 Binding affinity towards Somatostatin receptor type 1 (hsst1) 12477342
Somatostatin receptor type 1 Ki = 2392.0 nM 5.62 Binding affinity to human somatostatin receptor type 1 27690430

Literature References

PubMed DOI Target Context # Activities
12477342 10.1021/jm020424z Somatostatin receptor type 1 1
12477342 10.1021/jm020424z Somatostatin receptor type 2 1
12477342 10.1021/jm020424z Somatostatin receptor type 3 1
12477342 10.1021/jm020424z Somatostatin receptor type 4 1
12477342 10.1021/jm020424z Somatostatin receptor type 5 1
11520208 10.1021/jm0108449 Somatostatin receptor type 2 1
27690430 10.1021/acs.jmedchem.6b01029 Somatostatin receptor type 1 1
27690430 10.1021/acs.jmedchem.6b01029 Somatostatin receptor type 2 1
27690430 10.1021/acs.jmedchem.6b01029 Somatostatin receptor type 3 1
27690430 10.1021/acs.jmedchem.6b01029 Somatostatin receptor type 4 1
27690430 10.1021/acs.jmedchem.6b01029 Somatostatin receptor type 5 1

Data from ChEMBL 36 via Core Engine