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Compound Detail

CHEMBL473763

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CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473763
Phase Preclinical
Structure Type MOL
InChI Key MJIOKZJYJYOUKX-UHFFFAOYSA-N
Parent Compound CHEMBL1186652
Active Moiety CHEMBL1186652
10
Targets
10
Activities
2
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.14
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32ClF2N3O
MW 512.04
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.30

Activity Summary

Kd 9 meas. best 9.24
IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 1
CHEMBL4652
 Kd 9.24 9.24 0.6 1
Somatostatin receptor type 1
CHEMBL1917
 Kd 8.27 8.27 5.4 1
D(4) dopamine receptor
CHEMBL219
 Kd 6.9 6.9 125.9 1
Unchecked
CHEMBL612545
 Kd 6.53 6.53 295.1 1
D(2) dopamine receptor
CHEMBL217
 Kd 6.11 6.11 776.2 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.89 5.89 1300.0 1
Somatostatin receptor type 4
CHEMBL1853
 Kd 5.62 5.62 2398.8 1
Somatostatin receptor type 3
CHEMBL2028
 Kd 5.57 5.57 2691.5 1
Somatostatin receptor type 2
CHEMBL1804
 Kd 4.91 4.91 12302.7 1
Somatostatin receptor type 2
CHEMBL2978
 Kd 4.71 4.71 19498.5 1

Pharmacokinetic Data

Parameter Value Units Species
F 7.0 % Mus musculus
T1/2 6.0 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 1 Kd = 0.5754 nM 9.24 Binding affinity to rat sst1 receptor 19208473
Somatostatin receptor type 1 Kd = 5.37 nM 8.27 Binding affinity to human sst1 receptor 19208473
D(4) dopamine receptor Kd = 125.89 nM 6.9 Binding affinity to dopamine D4 receptor 19208473
Unchecked Kd = 295.12 nM 6.53 Binding affinity to adrenergic alpha1 receptor 19208473
D(2) dopamine receptor Kd = 776.25 nM 6.11 Binding affinity to dopamine D2 receptor 19208473
Cytochrome P450 2D6 IC50 = 1300.0 nM 5.89 Inhibition of human CYP2D6 by microplate-based direct fluorometric assay 19208473
Somatostatin receptor type 4 Kd = 2398.83 nM 5.62 Binding affinity to human sst4 receptor 19208473
Somatostatin receptor type 3 Kd = 2691.53 nM 5.57 Binding affinity to human sst3 receptor 19208473
Somatostatin receptor type 2 Kd = 12302.69 nM 4.91 Binding affinity to human sst2 receptor 19208473
Somatostatin receptor type 2 Kd = 19498.45 nM 4.71 Binding affinity to rat sst2 receptor 19208473

Literature References

PubMed DOI Target Context # Activities
19208473 10.1016/j.bmcl.2009.01.072 Somatostatin receptor type 1 4
19208473 10.1016/j.bmcl.2009.01.072 Mus musculus 3
19208473 10.1016/j.bmcl.2009.01.072 Somatostatin receptor type 2 2
19208473 10.1016/j.bmcl.2009.01.072 Unchecked 2
19208473 10.1016/j.bmcl.2009.01.072 V79 2
19208473 10.1016/j.bmcl.2009.01.072 D(2) dopamine receptor 1
19208473 10.1016/j.bmcl.2009.01.072 D(4) dopamine receptor 1
19208473 10.1016/j.bmcl.2009.01.072 ADMET 1
19208473 10.1016/j.bmcl.2009.01.072 Cytochrome P450 1A2 1
19208473 10.1016/j.bmcl.2009.01.072 Cytochrome P450 3A4 1
19208473 10.1016/j.bmcl.2009.01.072 Cytochrome P450 2C19 1
19208473 10.1016/j.bmcl.2009.01.072 Cytochrome P450 2D6 1
19208473 10.1016/j.bmcl.2009.01.072 Somatostatin receptor type 3 1
19208473 10.1016/j.bmcl.2009.01.072 Somatostatin receptor type 4 1
19208473 10.1016/j.bmcl.2009.01.072 Somatostatin receptor type 5 1

Data from ChEMBL 36 via Core Engine