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Compound Detail

CHEMBL5273084

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N#Cc1cccc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273084
Phase Preclinical
Structure Type MOL
InChI Key FXYNHVQSAANDCY-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
5.21
ALogP
5
HBA
2
HBD
86.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23FN4O
MW 438.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

EC50 3 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 2
CHEMBL1804
 EC50 9.51 9.505 0.3 2
Somatostatin receptor type 4
CHEMBL1853
 EC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4333 hr Homo sapiens
T1/2 1.167 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 2 EC50 = 0.31 nM 9.51 Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as in... 36655128
Somatostatin receptor type 2 EC50 = 0.3162 nM 9.5 Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as in... 36655128
Somatostatin receptor type 4 EC50 = 1000.0 nM 6.0 Agonist activity at human SST4 receptor expressed in CHO-K1 cells assessed as in... 36655128

Literature References

PubMed DOI Target Context # Activities
36655128 10.1021/acsmedchemlett.2c00431 Unchecked 4
36655128 10.1021/acsmedchemlett.2c00431 Somatostatin receptor type 2 2
36655128 10.1021/acsmedchemlett.2c00431 ADMET 2
36655128 10.1021/acsmedchemlett.2c00431 Somatostatin receptor type 1 1
36655128 10.1021/acsmedchemlett.2c00431 Somatostatin receptor type 3 1
36655128 10.1021/acsmedchemlett.2c00431 Somatostatin receptor type 4 1
36655128 10.1021/acsmedchemlett.2c00431 Somatostatin receptor type 5 1
36655128 10.1021/acsmedchemlett.2c00431 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine