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Compound Detail

CHEMBL566379

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O=C1Cc2c(ccc3c2OC[C@H](CNCCCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566379
Phase Preclinical
Structure Type MOL
InChI Key OTCAUALNGZOKLN-LWKPJOBUSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.12
ALogP
4
HBA
3
HBD
75.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28FN3O3
MW 449.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.03

Activity Summary

Ki 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.4 8.11 4.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.22 8.22 6.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.66 7.465 22.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.35 7.325 45.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.4 6.305 400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 4.0 nM 8.4 Displacement of [3H]citalopram from human serotonin transporter expressed in HEK... 19720528
5-hydroxytryptamine receptor 2A Ki = 6.0 nM 8.22 Agonist activity at 5-HT2A receptor 19720528
Sodium-dependent serotonin transporter Ki = 15.0 nM 7.82 Displacement of [3H]citalopram from human serotonin transporter expressed in HEK... 19720528
Adrenergic receptor alpha-1 Ki = 22.0 nM 7.66 Binding affinity to alpha1 adrenergic receptor in rat brain membrane by radiolig... 19720528
D(2) dopamine receptor Ki = 45.0 nM 7.35 Displacement of [3H]spiperone from D2 receptor 19720528
D(2) dopamine receptor Ki = 50.0 nM 7.3 Displacement of [3H]spiperone from D2 receptor 19720528
Adrenergic receptor alpha-1 Ki = 54.0 nM 7.27 Binding affinity to alpha1 adrenergic receptor in rat brain membrane by radiolig... 19720528
5-hydroxytryptamine receptor 2B Ki = 400.0 nM 6.4 Binding affinity to 5-HT2B receptor 19720528
5-hydroxytryptamine receptor 2B Ki = 610.0 nM 6.21 Binding affinity to 5-HT2B receptor 19720528

Literature References

PubMed DOI Target Context # Activities
19720528 10.1016/j.bmcl.2009.08.050 D(2) dopamine receptor 4
19720528 10.1016/j.bmcl.2009.08.050 5-hydroxytryptamine receptor 2B 4
19720528 10.1016/j.bmcl.2009.08.050 Sodium-dependent serotonin transporter 2
19720528 10.1016/j.bmcl.2009.08.050 Adrenergic receptor alpha-1 2
19720528 10.1016/j.bmcl.2009.08.050 Unchecked 2
19720528 10.1016/j.bmcl.2009.08.050 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine