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Compound Detail

CHEMBL42644

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O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42644
Phase Preclinical
Structure Type MOL
InChI Key HVAZFJRSXVFBPC-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
3.06
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.54
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 C21H29ClN4O2
MW 404.94
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.43

Activity Summary

Ki 9 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.14 8.14 7.2 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.92 7.92 12.1 3
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 7.92 7.92 12.1 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.89 6.89 129.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 7.2 nM 8.14 Binding affinity at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membr... -
5-hydroxytryptamine receptor 1A Ki = 7.2 nM 8.14 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-O... 9171874
5-hydroxytryptamine receptor 1A Ki = 7.2 nM 8.14 Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT... 8893838
5-hydroxytryptamine receptor 1A Ki = 7.2 nM 8.14 Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT a... 9258372
Adrenergic receptor alpha-1 Ki = 12.1 nM 7.92 Binding affinity at Alpha-1 adrenergic receptor in rat cerebral cortex membranes... -
Adrenergic receptor alpha-1 Ki = 12.1 nM 7.92 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]pra... 9171874
Adrenergic receptor alpha-1 Ki = 12.1 nM 7.92 Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin radiolig... 8893838
Alpha-1A adrenergic receptor Ki = 12.1 nM 7.92 Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) usi... 9258372
D(2) dopamine receptor Ki = 129.0 nM 6.89 Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand. 8893838

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00081-9 5-hydroxytryptamine receptor 1A 1
- 10.1016/0960-894X(96)00081-9 Adrenergic receptor alpha-1 1
9171874 10.1021/jm960744g 5-hydroxytryptamine receptor 1A 1
9171874 10.1021/jm960744g Adrenergic receptor alpha-1 1
8893838 10.1021/jm960416g 5-hydroxytryptamine receptor 1A 1
8893838 10.1021/jm960416g Adrenergic receptor alpha-1 1
8893838 10.1021/jm960416g D(2) dopamine receptor 1
9258372 10.1021/jm970216k 5-hydroxytryptamine receptor 1A 1
9258372 10.1021/jm970216k Alpha-1A adrenergic receptor 1
9258372 10.1021/jm970216k Unchecked 1

Data from ChEMBL 36 via Core Engine