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Compound Detail

CHEMBL64875

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CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64875
Phase Preclinical
Structure Type MOL
InChI Key XRYLGRGAWQSVQW-QGZVFWFLSA-N
12
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.9
MW (Da)
4.34
ALogP
3
HBA
0
HBD
6.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN2S
MW 344.91
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.77

Activity Summary

Ki 22 meas. best 9.64
IC50 8 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 9.64 9.485 0.2 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.48 9.48 0.3 3
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 9.38 9.205 0.4 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 9.32 9.32 0.5 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 9.32 9.32 0.5 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 9.15 9.0 0.7 2
D(1A) dopamine receptor
CHEMBL265
 IC50 8.92 8.92 1.2 2
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 8.85 8.85 1.4 2
D(1A) dopamine receptor
CHEMBL265
 Ki 8.7 8.6967 2.0 3
D(2) dopamine receptor
CHEMBL339
 Ki 8.44 8.375 3.6 4
D(4) dopamine receptor
CHEMBL219
 Ki 8.35 8.35 4.5 1
D(2) dopamine receptor
CHEMBL339
 IC50 8.18 7.79 6.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.14 8.14 7.3 1
Histamine H1 receptor
CHEMBL231
 Ki 7.92 7.92 12.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.68 7.68 20.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.23 nM 9.64 Displacement of [3H]prozosin from rat cloned alpha1d receptor 20857909
5-hydroxytryptamine receptor 2A Ki = 0.33 nM 9.48 In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue ... 14695828
5-hydroxytryptamine receptor 2A Ki = 0.3311 nM 9.48 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
5-hydroxytryptamine receptor 2A Ki = 0.33 nM 9.48 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
Alpha-1B adrenergic receptor Ki = 0.42 nM 9.38 Displacement of [3H]prozosin from hamster cloned alpha-1b receptor 20857909
Alpha-1D adrenergic receptor Ki = 0.47 nM 9.33 Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr... 12519065
5-hydroxytryptamine receptor 2A IC50 = 0.48 nM 9.32 Ability to displace [3H]ketanserin (0.5 nM) from cerebral cortex of rat 5-hydrox... 12519065
Serotonin 2 (5-HT2) receptor IC50 = 0.48 nM 9.32 Ability to inhibit binding of [3H]KET to 5-hydroxytryptamine 2 receptor in rat c... 1676758
Alpha-1A adrenergic receptor Ki = 0.7 nM 9.15 Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in B... 20857909
Alpha-1B adrenergic receptor Ki = 0.93 nM 9.03 Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ... 12519065
D(1A) dopamine receptor IC50 = 1.2 nM 8.92 Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamin... 12519065
D(1A) dopamine receptor IC50 = 1.2 nM 8.92 Ability to inhibit binding of [3H]-SCH- 23390 to Dopamine receptor D1 in rat str... 1676758
Adrenergic receptor alpha-1 IC50 = 1.4 nM 8.85 Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat Alpha-1 adren... 12519065
Adrenergic receptor alpha-1 IC50 = 1.4 nM 8.85 Ability to inhibit binding of [3H]PRAZ to alpha-1 adrenergic receptor in rat bra... 1676758
Alpha-1A adrenergic receptor Ki = 1.4 nM 8.85 Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor e... 12519065
D(1A) dopamine receptor Ki = 2.0 nM 8.7 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 2.0 nM 8.7 In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate ... 14695828
D(1A) dopamine receptor Ki = 2.042 nM 8.69 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(2) dopamine receptor Ki = 3.6 nM 8.44 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 3.631 nM 8.44 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139

Literature References

PubMed DOI Target Context # Activities
1676758 10.1021/jm00111a015 Rattus norvegicus 9
11784139 10.1021/jm010982y 5-hydroxytryptamine receptor 2A 2
11784139 10.1021/jm010982y D(1A) dopamine receptor 2
11784139 10.1021/jm010982y D(2) dopamine receptor 2
11784139 10.1021/jm010982y D(3) dopamine receptor 2
20857909 10.1021/jm100652h Histamine H1 receptor 1
2892932 10.1021/jm00397a006 D(2) dopamine receptor 1
1676758 10.1021/jm00111a015 Mus musculus 1
1676758 10.1021/jm00111a015 Adrenergic receptor alpha-1 1
1676758 10.1021/jm00111a015 Serotonin 2 (5-HT2) receptor 1
1676758 10.1021/jm00111a015 D(2) dopamine receptor 1
1676758 10.1021/jm00111a015 D(1A) dopamine receptor 1
14695828 10.1021/jm0309811 ADMET 1
14695828 10.1021/jm0309811 Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1
14695828 10.1021/jm0309811 D(3) dopamine receptor 1
14695828 10.1021/jm0309811 D(2) dopamine receptor 1
14695828 10.1021/jm0309811 D(1A) dopamine receptor 1
14695828 10.1021/jm0309811 5-hydroxytryptamine receptor 2A 1
11784139 10.1021/jm010982y Unchecked 1
11784139 10.1021/jm010982y Dopamine receptors; D1 & D2 1

Data from ChEMBL 36 via Core Engine