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Compound Detail

CHEMBL251835

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CN1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251835
Phase Preclinical
Structure Type MOL
InChI Key GZFMZJDVLOZLLL-OMXJDXKCSA-N
10
Targets
10
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

535.5
MW (Da)
3.78
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27BrN6O2
MW 535.45
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.20

Activity Summary

Kd 10 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 1
CHEMBL4652
 Kd 9.43 9.43 0.4 1
Somatostatin receptor type 1
CHEMBL1917
 Kd 8.91 8.91 1.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 7.55 7.55 28.2 1
D(4) dopamine receptor
CHEMBL219
 Kd 7.11 7.11 77.6 1
D(2) dopamine receptor
CHEMBL217
 Kd 6.9 6.9 125.9 1
Somatostatin receptor type 3
CHEMBL2028
 Kd 5.63 5.63 2344.2 1
Somatostatin receptor type 4
CHEMBL1853
 Kd 5.44 5.44 3630.8 1
Somatostatin receptor type 5
CHEMBL1792
 Kd 5.19 5.19 6456.5 1
Somatostatin receptor type 2
CHEMBL2978
 Kd 5.19 5.19 6456.5 1
Somatostatin receptor type 2
CHEMBL1804
 Kd 5.17 5.17 6760.8 1

Pharmacokinetic Data

Parameter Value Units Species
F 48.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 1 Kd = 0.3715 nM 9.43 Displacement of [125I]SRIF14 from sst1 receptor in rat cortex 18162395
Somatostatin receptor type 1 Kd = 1.23 nM 8.91 Binding affinity to human recombinant sst1 receptor 18162395
5-hydroxytryptamine receptor 1A Kd = 28.18 nM 7.55 Binding affinity to human 5HT1A receptor 18162395
D(4) dopamine receptor Kd = 77.62 nM 7.11 Binding affinity to human dopamine D4 receptor 18162395
D(2) dopamine receptor Kd = 125.89 nM 6.9 Binding affinity to human dopamine D2 receptor 18162395
Somatostatin receptor type 3 Kd = 2344.23 nM 5.63 Binding affinity to human recombinant sst3 receptor 18162395
Somatostatin receptor type 4 Kd = 3630.78 nM 5.44 Binding affinity to human recombinant sst4 receptor 18162395
Somatostatin receptor type 2 Kd = 6456.54 nM 5.19 Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex 18162395
Somatostatin receptor type 5 Kd = 6456.54 nM 5.19 Binding affinity to human recombinant sst5 receptor 18162395
Somatostatin receptor type 2 Kd = 6760.83 nM 5.17 Binding affinity to human recombinant sst2 receptor 18162395

Literature References

PubMed DOI Target Context # Activities
18162395 10.1016/j.bmcl.2007.12.030 Somatostatin receptor type 1 4
18162395 10.1016/j.bmcl.2007.12.030 Unchecked 4
18162395 10.1016/j.bmcl.2007.12.030 Somatostatin receptor type 2 2
18162395 10.1016/j.bmcl.2007.12.030 Nucleic Acid 2
18162395 10.1016/j.bmcl.2007.12.030 Somatostatin receptor type 3 1
18162395 10.1016/j.bmcl.2007.12.030 Somatostatin receptor type 4 1
18162395 10.1016/j.bmcl.2007.12.030 Somatostatin receptor type 5 1
18162395 10.1016/j.bmcl.2007.12.030 D(2) dopamine receptor 1
18162395 10.1016/j.bmcl.2007.12.030 D(4) dopamine receptor 1
18162395 10.1016/j.bmcl.2007.12.030 5-hydroxytryptamine receptor 1A 1
18162395 10.1016/j.bmcl.2007.12.030 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine