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Compound Detail

CHEMBL42810

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COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42810
Phase Preclinical
Structure Type MOL
InChI Key OMNWLCKJJCHDRR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
2.02
ALogP
5
HBA
0
HBD
56.3
PSA (Ų)
0.53
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 C21H30N4O3
MW 386.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

Ki 8 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.26 8.26 5.5 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.26 8.26 5.5 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.08 8.08 8.3 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 8.08 8.08 8.3 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.97 6.97 107.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 5.5 nM 8.26 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-O... 9171874
5-hydroxytryptamine receptor 1A Ki = 5.5 nM 8.26 Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT... 8893838
5-hydroxytryptamine receptor 1A Ki = 5.5 nM 8.26 Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT a... 9258372
5-hydroxytryptamine receptor 1A Ki = 5.5 nM 8.26 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-p... 24900203
Adrenergic receptor alpha-1 Ki = 8.3 nM 8.08 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]pra... 9171874
Adrenergic receptor alpha-1 Ki = 8.3 nM 8.08 Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin radiolig... 8893838
Alpha-1A adrenergic receptor Ki = 8.3 nM 8.08 Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) usi... 9258372
D(2) dopamine receptor Ki = 107.0 nM 6.97 Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand. 8893838

Literature References

PubMed DOI Target Context # Activities
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
24900203 10.1021/ml100053y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine