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Compound Detail

CHEMBL282618

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NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282618
Phase Preclinical
Structure Type MOL
InChI Key XESWSTANEUBVSE-QBLDGPCBSA-N
9
Targets
17
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

678.9
MW (Da)
7.35
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H50N2O6
MW 678.87
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness 0.45

Activity Summary

Ki 10 meas. best 6.82
IC50 7 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 6.92 6.92 120.0 1
Substance-P receptor
CHEMBL249
 Ki 6.82 6.82 150.0 1
Somatostatin receptor type 4
CHEMBL1853
 Ki 5.96 5.87 1100.0 4
Somatostatin receptor type 2
CHEMBL1804
 Ki 5.75 5.545 1800.0 2
Somatostatin receptor type 3
CHEMBL2028
 Ki 5.55 5.55 2800.0 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 5.52 5.52 3000.0 1
Somatostatin receptor type 5
CHEMBL1792
 Ki 5.43 5.43 3700.0 1
Somatostatin receptor type 1
CHEMBL1917
 Ki 5.4 5.4 4000.0 1
Somatostatin receptor
CHEMBL2096977
 IC50 5.3 5.3 5000.0 2
Somatostatin receptor
CHEMBL2111427
 IC50 5.3 5.06 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 120.0 nM 6.92 Tested for binding affinity against Tachykinin receptor 1 11052787
Substance-P receptor Ki = 150.0 nM 6.82 Binding affinity against Tachykinin receptor 1 12723949
Somatostatin receptor type 4 Ki = 1100.0 nM 5.96 Binding affinity for human receptor subtype hSSTR4. 9554871
Somatostatin receptor type 4 Ki = 1100.0 nM 5.96 Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in Afri... 30503939
Somatostatin receptor type 4 Ki = 1650.0 nM 5.78 Tested for binding affinity at human Somatostatin receptor type 4 using ([3-125I... 12723949
Somatostatin receptor type 4 Ki = 1650.0 nM 5.78 Binding affinity to sst4 receptor (unknown origin) 26974375
Somatostatin receptor type 2 Ki = 1800.0 nM 5.75 Binding affinity for human receptor subtype hSSTR2 9554871
Somatostatin receptor type 3 Ki = 2800.0 nM 5.55 Binding affinity for human receptor subtype hSSTR3. 9554871
Beta-2 adrenergic receptor IC50 = 3000.0 nM 5.52 Binding affinity towards cloned human Beta-2 adrenergic receptor 8691440
Somatostatin receptor type 5 Ki = 3700.0 nM 5.43 Binding affinity for human receptor subtype hSSTR5. 9554871
Somatostatin receptor type 1 Ki = 4000.0 nM 5.4 Binding affinity for human receptor subtype hSSTR1 9554871
Somatostatin receptor type 2 Ki = 4520.0 nM 5.34 Binding affinity to sst2 receptor (unknown origin) 26974375
Somatostatin receptor IC50 = 5000.0 nM 5.3 Ability to inhibit binding of [3I]-CGP 23996 to somatostatin receptor on membran... 8691440
Somatostatin receptor IC50 = 5000.0 nM 5.3 Ability to inhibit binding of [3I]-CGP 23996 to somatostatin receptor on membran... 8691440
Somatostatin receptor IC50 = 5000.0 nM 5.3 Ability to inhibit binding of [3I]-CGP 23996 to somatostatin receptor on membran... 8691440
Somatostatin receptor IC50 = 15000.0 nM 4.82 Binding affinity was measured for SRIF receptor on AtT-20 mouse pituitary cells 9554871

Literature References

PubMed DOI Target Context # Activities
8691440 10.1021/jm960281e Somatostatin receptor 3
8691440 10.1021/jm960281e Beta-2 adrenergic receptor 1
8691440 10.1021/jm960281e Substance-P receptor 1
11052787 10.1021/jm000316h Substance-P receptor 1
9554871 10.1021/jm9800346 Somatostatin receptor 1
9554871 10.1021/jm9800346 Somatostatin receptor type 1 1
9554871 10.1021/jm9800346 Somatostatin receptor type 2 1
9554871 10.1021/jm9800346 Somatostatin receptor type 3 1
9554871 10.1021/jm9800346 Somatostatin receptor type 4 1
9554871 10.1021/jm9800346 Somatostatin receptor type 5 1
12723949 10.1021/jm0205088 Substance-P receptor 1
12723949 10.1021/jm0205088 Somatostatin receptor type 4 1
26974375 10.1016/j.ejmech.2016.02.046 Somatostatin receptor type 4 1
26974375 10.1016/j.ejmech.2016.02.046 Somatostatin receptor type 2 1
30503939 10.1016/j.ejmech.2018.11.030 Somatostatin receptor type 4 1

Data from ChEMBL 36 via Core Engine