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Compound Detail

CHEMBL53510

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Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53510
Phase Preclinical
Structure Type MOL
InChI Key YGOZTDLAUVOPMF-OAHLLOKOSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
3.45
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO
MW 265.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.25

Activity Summary

Ki 12 meas. best 9.35
EC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.35 8.68 0.5 4
5-hydroxytryptamine receptor 1A
CHEMBL273
 EC50 7.26 7.26 55.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.42 6.0675 380.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 5.97 5.97 1070.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 5.97 5.455 1070.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.45 nM 9.35 Ability to displace [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine... 7861413
5-hydroxytryptamine receptor 1A Ki = 0.45 nM 9.35 In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8... 8784447
5-hydroxytryptamine receptor 1A Ki = 0.45 nM 9.35 Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor 17228858
5-hydroxytryptamine receptor 1A EC50 = 55.0 nM 7.26 Ability to inhibit 5-HT sensitive,forskolin-stimulated adenylyl cyclase(FSC) act... 7861413
5-hydroxytryptamine receptor 1A Ki = 216.0 nM 6.67 Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor 17543523
D(1A) dopamine receptor Ki = 382.0 nM 6.42 Ability to displace [3H]SCH-23390 binding to rat striatal Dopamine receptor D1 7861413
D(1A) dopamine receptor Ki = 382.0 nM 6.42 In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displ... 8784447
D(1A) dopamine receptor Ki = 380.0 nM 6.42 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17228858
D(2) dopamine receptor Ki = 1070.0 nM 5.97 Ability to displace [3H]raclopride binding to cloned human Dopamine receptor D2A 7861413
D(2) dopamine receptor Ki = 1070.0 nM 5.97 In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displ... 8784447
D(2) dopamine receptor Ki = 1070.0 nM 5.97 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
D(1A) dopamine receptor Ki = 9650.0 nM 5.01 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17543523
D(2) dopamine receptor Ki = 11500.0 nM 4.94 Displacement of [3H]nemonapride from rat dopamine D2 receptor 17543523

Literature References

PubMed DOI Target Context # Activities
8784447 10.1021/jm960188q Rattus norvegicus 6
7861413 10.1021/jm00004a011 5-hydroxytryptamine receptor 1A 4
7861413 10.1021/jm00004a011 D(1A) dopamine receptor 1
7861413 10.1021/jm00004a011 D(2) dopamine receptor 1
8784447 10.1021/jm960188q 5-hydroxytryptamine receptor 1A 1
8784447 10.1021/jm960188q D(1A) dopamine receptor 1
8784447 10.1021/jm960188q D(2) dopamine receptor 1
7783115 10.1021/jm00011a002 5-hydroxytryptamine receptor 1A 1
17543523 10.1016/j.bmcl.2007.05.057 D(1A) dopamine receptor 1
17543523 10.1016/j.bmcl.2007.05.057 D(2) dopamine receptor 1
17543523 10.1016/j.bmcl.2007.05.057 5-hydroxytryptamine receptor 1A 1
17228858 10.1021/jm060959i D(1A) dopamine receptor 1
17228858 10.1021/jm060959i D(2) dopamine receptor 1
17228858 10.1021/jm060959i 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine