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Compound Detail

CHEMBL569251

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O=C1Cc2c(ccc3c2OC[C@H](CNCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569251
Phase Preclinical
Structure Type MOL
InChI Key SDLSVMUKJMMARH-WUJWULDRSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.34
ALogP
4
HBA
3
HBD
75.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24FN3O3
MW 421.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.11

Activity Summary

Ki 10 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.3 9.22 0.5 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.0 8.575 1.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.7 8.7 2.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.52 8.52 3.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.22 7.555 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.5 nM 9.3 Binding affinity to alpha1 adrenergic receptor in rat brain membrane by radiolig... 19720528
Adrenergic receptor alpha-1 Ki = 0.72 nM 9.14 Binding affinity to alpha1 adrenergic receptor in rat brain membrane by radiolig... 19720528
Sodium-dependent serotonin transporter Ki = 1.0 nM 9.0 Displacement of [3H]citalopram from human serotonin transporter expressed in HEK... 19720528
5-hydroxytryptamine receptor 2A Ki = 2.0 nM 8.7 Agonist activity at 5-HT2A receptor 19720528
5-hydroxytryptamine receptor 2A Ki = 2.0 nM 8.7 Agonist activity at 5-HT2A receptor 19720528
D(2) dopamine receptor Ki = 3.0 nM 8.52 Displacement of [3H]spiperone from D2 receptor 19720528
D(2) dopamine receptor Ki = 3.0 nM 8.52 Displacement of [3H]spiperone from D2 receptor 19720528
5-hydroxytryptamine receptor 2B Ki = 6.0 nM 8.22 Binding affinity to 5-HT2B receptor 19720528
Sodium-dependent serotonin transporter Ki = 7.0 nM 8.15 Displacement of [3H]citalopram from human serotonin transporter expressed in HEK... 19720528
5-hydroxytryptamine receptor 2B Ki = 130.0 nM 6.89 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 5-hydroxytryptamine receptor 2A 2
19720528 10.1016/j.bmcl.2009.08.050 Adrenergic receptor alpha-1 2
19720528 10.1016/j.bmcl.2009.08.050 Unchecked 2

Data from ChEMBL 36 via Core Engine