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Compound Detail

CHEMBL3582317

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Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582317
Phase Preclinical
Structure Type MOL
InChI Key MQOWSXSGMALBJL-QFQXNSOFSA-N
5
Targets
11
Activities
2
Assay Types
12
PK Parameters
14
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
3.70
ALogP
8
HBA
3
HBD
126.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22FN9O
MW 495.52
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -1.01

Activity Summary

IC50 10 meas. best 8.6
EC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 3
CHEMBL2028
 EC50 8.6 8.6 2.5 1
Somatostatin receptor type 3
CHEMBL2028
 IC50 8.6 8.52 2.5 3
Somatostatin receptor type 1
CHEMBL1917
 IC50 5.64 5.64 2300.0 1
Somatostatin receptor type 4
CHEMBL1853
 IC50 5.5 5.5 3200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.07 4.995 8540.0 4
Somatostatin receptor type 5
CHEMBL1792
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.6 mL.min-1.kg-1 Canis lupus familiaris
CL 12.0 mL.min-1.kg-1 Mus musculus
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 125000.0 nM Canis lupus familiaris
Cmax 72000.0 nM Canis lupus familiaris
Cmax 32000.0 nM Canis lupus familiaris
F 62.0 % Canis lupus familiaris
F 28.0 % Mus musculus
F 22.0 % Rattus norvegicus
T1/2 6.1 hr Canis lupus familiaris
T1/2 1.2 hr Mus musculus
T1/2 1.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 3 EC50 = 2.5 nM 8.6 Antagonist activity at human somatostatin receptor type 3 assessed as inhibition... 26898814
Somatostatin receptor type 3 IC50 = 2.5 nM 8.6 Antagonist activity against human recombinant SSTR3 expressed in CHO cells asses... 26005524
Somatostatin receptor type 3 IC50 = 3.0 nM 8.52 Displacement of [125I]SS-14 from human recombinant SSTR3 expressed in CHO cell m... 26005524
Somatostatin receptor type 3 IC50 = 3.6 nM 8.44 Binding affinity to human somatostatin receptor type 3 26898814
Somatostatin receptor type 1 IC50 = 2300.0 nM 5.64 Binding affinity to somatostatin receptor type 1 (unknown origin) 26898814
Somatostatin receptor type 4 IC50 = 3200.0 nM 5.5 Binding affinity to somatostatin receptor type 4 (unknown origin) 26898814
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8540.0 nM 5.07 Inhibition of MK499 binding to human ERG 26005524
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8544.0 nM 5.07 Binding affinity to human ERG 26898814
Somatostatin receptor type 5 IC50 = 10000.0 nM 5.0 Binding affinity to somatostatin receptor type 5 (unknown origin) 26898814
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 Inhibition of human ERG by Patchexpress patch clamp assay 26005524
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 Binding affinity to human ERG by patchXpress functional assay 26898814

Literature References

PubMed DOI Target Context # Activities
26898814 10.1016/j.bmcl.2016.02.022 Canis familiaris 11
26898814 10.1016/j.bmcl.2016.02.022 Mus musculus 11
26898814 10.1016/j.bmcl.2016.02.022 Plasma 5
26898814 10.1016/j.bmcl.2016.02.022 Rattus norvegicus 5
26005524 10.1021/ml500514w Voltage-gated inwardly rectifying potassium channel KCNH2 3
26898814 10.1016/j.bmcl.2016.02.022 Somatostatin receptor type 3 3
26005524 10.1021/ml500514w Somatostatin receptor type 3 2
26898814 10.1016/j.bmcl.2016.02.022 Voltage-gated inwardly rectifying potassium channel KCNH2 2
26005524 10.1021/ml500514w Mus musculus 1
26005524 10.1021/ml500514w Canis familiaris 1
26898814 10.1016/j.bmcl.2016.02.022 Somatostatin receptor type 5 1
26898814 10.1016/j.bmcl.2016.02.022 Somatostatin receptor type 4 1
26898814 10.1016/j.bmcl.2016.02.022 Somatostatin receptor type 2 1
26898814 10.1016/j.bmcl.2016.02.022 Somatostatin receptor type 1 1

Data from ChEMBL 36 via Core Engine