Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL460542

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460542
Phase Preclinical
Structure Type MOL
InChI Key FBLFUQVNJABTNK-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
5.26
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.45
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 C29H31F2N3O2
MW 491.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.18

Activity Summary

Kd 10 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 1
CHEMBL4652
 Kd 9.11 9.11 0.8 1
Somatostatin receptor type 1
CHEMBL1917
 Kd 8.79 8.79 1.6 1
Unchecked
CHEMBL612545
 Kd 6.55 6.55 281.8 1
D(2) dopamine receptor
CHEMBL217
 Kd 6.31 6.31 489.8 1
D(4) dopamine receptor
CHEMBL219
 Kd 6.31 6.31 489.8 1
Somatostatin receptor type 3
CHEMBL2028
 Kd 5.55 5.55 2818.4 1
Somatostatin receptor type 4
CHEMBL1853
 Kd 5.47 5.47 3388.4 1
Somatostatin receptor type 2
CHEMBL2978
 Kd 5.19 5.19 6456.5 1
Somatostatin receptor type 2
CHEMBL1804
 Kd 5.16 5.16 6918.3 1
Somatostatin receptor type 5
CHEMBL1792
 Kd 4.84 4.84 14454.4 1

Pharmacokinetic Data

Parameter Value Units Species
F 19.0 % Mus musculus
T1/2 11.0 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 = 0.7762 nM 9.11 Binding affinity to rat sst1 receptor 19208473
Somatostatin receptor type 1 Kd = 1.622 nM 8.79 Binding affinity to human sst1 receptor 19208473
Unchecked Kd = 281.84 nM 6.55 Binding affinity to adrenergic alpha1 receptor 19208473
D(2) dopamine receptor Kd = 489.78 nM 6.31 Binding affinity to dopamine D2 receptor 19208473
D(4) dopamine receptor Kd = 489.78 nM 6.31 Binding affinity to dopamine D4 receptor 19208473
Somatostatin receptor type 3 Kd = 2818.38 nM 5.55 Binding affinity to human sst3 receptor 19208473
Somatostatin receptor type 4 Kd = 3388.44 nM 5.47 Binding affinity to human sst4 receptor 19208473
Somatostatin receptor type 2 Kd = 6456.54 nM 5.19 Binding affinity to rat sst2 receptor 19208473
Somatostatin receptor type 2 Kd = 6918.31 nM 5.16 Binding affinity to human sst2 receptor 19208473
Somatostatin receptor type 5 Kd = 14454.4 nM 4.84 Binding affinity to human sst5 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