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Compound Detail

CHEMBL5174433

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Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174433
Phase Preclinical
Structure Type MOL
InChI Key UJNUFHFWKHCQNO-KRWDZBQOSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.29
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F2N6
MW 430.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

EC50 7 meas. best 9.64
IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 5
CHEMBL1792
 EC50 9.64 9.62 0.2 2
Somatostatin receptor type 2
CHEMBL2978
 EC50 9.51 9.505 0.3 2
Somatostatin receptor type 4
CHEMBL1853
 EC50 8.4 8.4 4.0 1
Somatostatin receptor type 3
CHEMBL2028
 EC50 8.0 8.0 10.0 1
Somatostatin receptor type 2
CHEMBL1804
 EC50 6.6 6.6 251.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.55 6.55 280.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.4 5.34 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 5 EC50 = 0.23 nM 9.64 Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction i... 35605837
Somatostatin receptor type 5 EC50 = 0.2512 nM 9.6 Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction i... 35605837
Somatostatin receptor type 2 EC50 = 0.31 nM 9.51 Agonist activity at rat SST5 35605837
Somatostatin receptor type 2 EC50 = 0.3162 nM 9.5 Agonist activity at rat SST5 35605837
Somatostatin receptor type 4 EC50 = 3.981 nM 8.4 Agonist activity at human SST4 35605837
Somatostatin receptor type 3 EC50 = 10.0 nM 8.0 Agonist activity at human SST3 35605837
Somatostatin receptor type 2 EC50 = 251.19 nM 6.6 Agonist activity at human SST2 35605837
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 280.0 nM 6.55 Inhibition of hERG by patch clamp assay 35605837
Cytochrome P450 2D6 IC50 = 4000.0 nM 5.4 Inhibition of CYP2D6 (unknown origin) preincubated for 30 mins 35605837
Cytochrome P450 2D6 IC50 = 5300.0 nM 5.28 Inhibition of CYP2D6 (unknown origin) 35605837

Literature References

PubMed DOI Target Context # Activities
35605837 10.1016/j.bmcl.2022.128807 Somatostatin receptor type 2 3
35605837 10.1016/j.bmcl.2022.128807 Somatostatin receptor type 5 2
35605837 10.1016/j.bmcl.2022.128807 Somatostatin receptor type 1 2
35605837 10.1016/j.bmcl.2022.128807 Cytochrome P450 2D6 2
35605837 10.1016/j.bmcl.2022.128807 Cytochrome P450 3A4 2
35605837 10.1016/j.bmcl.2022.128807 Somatostatin receptor type 3 1
35605837 10.1016/j.bmcl.2022.128807 Somatostatin receptor type 4 1
35605837 10.1016/j.bmcl.2022.128807 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine