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Compound Detail

CHEMBL3421843

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Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3421843
Phase Preclinical
Structure Type MOL
InChI Key HKKUYICHOOHPHK-IMRBUKKESA-N
2
Targets
11
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.39
ALogP
4
HBA
2
HBD
59.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N4O
MW 298.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.74

Activity Summary

Ki 8 meas. best 8.35
EC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 4
CHEMBL1853
 EC50 9.4 9.4 0.4 3
Somatostatin receptor type 4
CHEMBL1853
 Ki 8.35 8.35 4.5 4
Somatostatin receptor type 1
CHEMBL1917
 Ki 5.34 5.34 4535.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 4 EC50 = 0.4 nM 9.4 Agonist activity at human somatostatin 4 receptor expressed in H4 cells assessed... 25699156
Somatostatin receptor type 4 EC50 = 0.4 nM 9.4 AMP Assay with Human Somatostatin 4 Receptor: The activation of the SSTR4 recept... -
Somatostatin receptor type 4 EC50 = 0.4 nM 9.4 cAMP ASSAY: The activation of the SSTR4 receptor (Gi coupled) causes an inhibiti... -
Somatostatin receptor type 4 Ki = 4.5 nM 8.35 Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatos... 25699156
Somatostatin receptor type 4 Ki = 4.5 nM 8.35 Radiogland Binding Assays: For the binding experiments 200 μL of membrane homoge... -
Somatostatin receptor type 4 Ki = 4.5 nM 8.35 Radioligand Binding Assay: Receptor binding assays refer to a technique in which... -
Somatostatin receptor type 4 Ki = 4.5 nM 8.35 Radioligand Binding Assays: Receptor binding assays refer to a technique in whic... -
Somatostatin receptor type 1 Ki = 4535.0 nM 5.34 Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatos... 25699156
Somatostatin receptor type 1 Ki = 4535.0 nM 5.34 Radiogland Binding Assays: For the binding experiments 200 μL of membrane homoge... -
Somatostatin receptor type 1 Ki = 4535.0 nM 5.34 Radioligand Binding Assay: Receptor binding assays refer to a technique in which... -
Somatostatin receptor type 1 Ki = 4535.0 nM 5.34 Radioligand Binding Assays: Receptor binding assays refer to a technique in whic... -

Literature References

PubMed DOI Target Context # Activities
25699156 10.1021/ml500538a Somatostatin receptor type 4 2
25699156 10.1021/ml500538a Somatostatin receptor type 1 1
25699156 10.1021/ml500538a Liver microsome 1
25699156 10.1021/ml500538a Somatostatin receptor type 5 1
25699156 10.1021/ml500538a Somatostatin receptor type 3 1
25699156 10.1021/ml500538a Somatostatin receptor type 2 1

Data from ChEMBL 36 via Core Engine