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Compound Detail

CHEMBL2069500

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c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2069500
Phase Preclinical
Structure Type MOL
InChI Key CMKNFFUUKQPJOF-LETIRJCYSA-N
3
Targets
8
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
6.07
ALogP
2
HBA
3
HBD
56.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4
MW 396.54
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.09

Activity Summary

IC50 6 meas. best 9.1
Ki 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 3
CHEMBL2028
 IC50 9.1 8.34 0.8 4
Somatostatin receptor type 3
CHEMBL2028
 Ki 8.77 8.77 1.7 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.11 7.11 77.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 7.1 7.1 80.0 1
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 6.51 6.51 308.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 95.0 mL.min-1.kg-1 Mus musculus
Cmax 60.0 nM Mus musculus
F 15.0 % Mus musculus
T1/2 0.14 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 3 IC50 = 0.8 nM 9.1 Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells afte... 24900466
Somatostatin receptor type 3 IC50 = 0.8 nM 9.1 Displacement of [125I]SS-14 from human recombinant SSTR3 expressed in CHO cell m... 26005524
Somatostatin receptor type 3 Ki = 1.7 nM 8.77 Binding affinity to human SST3 receptor 24900466
Somatostatin receptor type 3 IC50 = 26.0 nM 7.58 Antagonist activity at human SST3 receptor expressed in CHO cells assessed as in... 24900466
Somatostatin receptor type 3 IC50 = 26.1 nM 7.58 Antagonist activity against human recombinant SSTR3 expressed in CHO cells asses... 26005524
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 77.0 nM 7.11 Displacement of [35S]MK499 from human Erg expressed in HEK293 cells after 60 min... 24900466
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 80.0 nM 7.1 Inhibition of MK499 binding to human ERG 26005524
Voltage-gated L-type calcium channel IC50 = 308.0 nM 6.51 Binding affinity to L-type calcium channel 24900466

Literature References

PubMed DOI Target Context # Activities
24900466 10.1021/ml200272z Mus musculus 6
24900466 10.1021/ml200272z Unchecked 4
24900466 10.1021/ml200272z Somatostatin receptor type 3 3
26005524 10.1021/ml500514w Somatostatin receptor type 3 2
24900466 10.1021/ml200272z Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900466 10.1021/ml200272z Voltage-gated L-type calcium channel 1
26005524 10.1021/ml500514w Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine