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Compound Detail

CHEMBL2069499

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CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2069499
Phase Preclinical
Structure Type MOL
InChI Key FOBFICSYUINKAA-XMMPIXPASA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
7.02
ALogP
2
HBA
3
HBD
56.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C28H34N4
MW 426.61
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.10

Activity Summary

Ki 5 meas. best 9.19
IC50 3 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 3
CHEMBL2028
 Ki 9.19 9.19 0.6 2
Somatostatin receptor type 3
CHEMBL2028
 IC50 8.57 8.57 2.7 1
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 6.89 6.89 128.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.82 6.82 150.0 1
Somatostatin receptor type 5
CHEMBL1792
 Ki 5.66 5.66 2200.0 1
Somatostatin receptor type 1
CHEMBL1917
 Ki 5.43 5.43 3700.0 1
Somatostatin receptor type 4
CHEMBL1853
 Ki 5.15 5.15 7100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 126.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 3 Ki = 0.64 nM 9.19 Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cell... 11520208
Somatostatin receptor type 3 Ki = 0.64 nM 9.19 Binding affinity to human SST3 receptor 24900466
Somatostatin receptor type 3 IC50 = 2.7 nM 8.57 Inhibitory concentration required to inhibit SRIF-14 induced reduction of cAMP i... 11520208
Voltage-gated L-type calcium channel IC50 = 128.0 nM 6.89 Binding affinity to L-type calcium channel 24900466
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 150.0 nM 6.82 Displacement of [35S]MK499 from human Erg expressed in HEK293 cells after 60 min... 24900466
Somatostatin receptor type 5 Ki = 2200.0 nM 5.66 Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cell... 11520208
Somatostatin receptor type 1 Ki = 3700.0 nM 5.43 Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cell... 11520208
Somatostatin receptor type 4 Ki = 7100.0 nM 5.15 Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cell... 11520208

Literature References

PubMed DOI Target Context # Activities
24900466 10.1021/ml200272z Unchecked 4
11520208 10.1021/jm0108449 Somatostatin receptor type 3 2
11520208 10.1021/jm0108449 Somatostatin receptor type 1 1
11520208 10.1021/jm0108449 Somatostatin receptor type 2 1
11520208 10.1021/jm0108449 Somatostatin receptor type 4 1
11520208 10.1021/jm0108449 Somatostatin receptor type 5 1
24900466 10.1021/ml200272z Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900466 10.1021/ml200272z Voltage-gated L-type calcium channel 1
24900466 10.1021/ml200272z Mus musculus 1
24900466 10.1021/ml200272z Somatostatin receptor type 3 1

Data from ChEMBL 36 via Core Engine