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Compound Detail

CHEMBL428175

RWJ-25730
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CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428175
Name RWJ-25730
Phase Preclinical
Structure Type MOL
InChI Key BLFPEKXTSDYQOQ-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
3.65
ALogP
5
HBA
0
HBD
41.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N4O2
MW 424.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.13

Activity Summary

Ki 17 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.1 9.064 0.8 5
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.48 8.46 3.3 5
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.09 8.09 8.2 4
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 7.24 7.24 57.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 7.07 7.07 85.2 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.0 6.0 1006.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.367 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.8 nM 9.1 Compound was evaluated for its binding affinity with Dopamine receptor D2 using ... 9622541
D(2) dopamine receptor Ki = 0.8 nM 9.1 Affinity against the dopamine receptor D2 using [3H]spiperinone. 7473548
D(2) dopamine receptor Ki = 0.8 nM 9.1 Binding affinity towards dopamine D2 receptors in rat brain synaptosomal prepara... 7909336
D(2) dopamine receptor Ki = 0.8 nM 9.1 Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radiol... 1346653
D(2) dopamine receptor Ki = 1.2 nM 8.92 Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone 7473547
5-hydroxytryptamine receptor 1A Ki = 3.3 nM 8.48 Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosom... 7909336
5-hydroxytryptamine receptor 1A Ki = 3.3 nM 8.48 Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101. 7473548
5-hydroxytryptamine receptor 1A Ki = 3.3 nM 8.48 Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A r... 9622541
5-hydroxytryptamine receptor 1A Ki = 3.3 nM 8.48 Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-41... 1346653
5-hydroxytryptamine receptor 1A Ki = 4.2 nM 8.38 Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3... 7473547
Adrenergic receptor alpha-1 Ki = 8.2 nM 8.09 The compound was tested for its binding affinity towards Alpha-1 adrenergic rece... 1346653
Adrenergic receptor alpha-1 Ki = 8.2 nM 8.09 Binding affinity against Alpha-1 adrenergic receptor from rat cerebral cortex 9622541
Adrenergic receptor alpha-1 Ki = 8.2 nM 8.09 Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin as radio... 7473548
Adrenergic receptor alpha-1 Ki = 8.2 nM 8.09 Binding affinity towards alpha-1 adrenergic receptors in rat brain synaptosomal ... 7909336
Serotonin 1 (5-HT1) receptor Ki = 57.0 nM 7.24 The compound was tested for its binding affinity towards 5-hydroxytryptamine 1 r... 1346653
5-hydroxytryptamine receptor 1B Ki = 85.2 nM 7.07 The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B ... 1346653
Serotonin 2 (5-HT2) receptor Ki = 1006.0 nM 6.0 The compound was tested for its binding affinity towards 5-hydroxytryptamine 2 r... 1346653

Literature References

PubMed DOI Target Context # Activities
7473547 10.1021/jm00021a009 Rattus norvegicus 4
1346653 10.1021/jm00081a018 Rattus norvegicus 3
7473548 10.1021/jm00021a010 Rattus norvegicus 3
1346653 10.1021/jm00081a018 Adrenergic receptor alpha-1 1
7909336 10.1021/jm00034a003 Rattus norvegicus 1
7909336 10.1021/jm00034a003 D(2) dopamine receptor 1
7473548 10.1021/jm00021a010 Adrenergic receptor alpha-1 1
7473548 10.1021/jm00021a010 5-hydroxytryptamine receptor 1A 1
7473548 10.1021/jm00021a010 D(2) dopamine receptor 1
9622541 10.1021/jm970164z Adrenergic receptor alpha-1 1
9622541 10.1021/jm970164z 5-hydroxytryptamine receptor 1A 1
9622541 10.1021/jm970164z D(2) dopamine receptor 1
9622541 10.1021/jm970164z Rattus norvegicus 1
1346653 10.1021/jm00081a018 Serotonin 2 (5-HT2) receptor 1
1346653 10.1021/jm00081a018 5-hydroxytryptamine receptor 1B 1
1346653 10.1021/jm00081a018 5-hydroxytryptamine receptor 1A 1
1346653 10.1021/jm00081a018 Serotonin 1 (5-HT1) receptor 1
1346653 10.1021/jm00081a018 D(2) dopamine receptor 1
7473547 10.1021/jm00021a009 No relevant target 1
7473547 10.1021/jm00021a009 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine