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Compound Detail

CHEMBL49247

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c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49247
Phase Preclinical
Structure Type MOL
InChI Key QJPPEMXOOWNICQ-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
2.75
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O2
MW 336.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

Ki 6 meas. best 9.1
IC50 3 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.1 9.1 0.8 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.75 8.75 1.8 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.9 6.87 125.9 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.46 6.46 346.7 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 5.75 5.75 1778.3 1
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.0667 7943.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.7943 nM 9.1 Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8... 11754589
5-hydroxytryptamine receptor 1A Ki = 1.778 nM 8.75 Binding affinity at 5-hydroxytryptamine 1A receptor 7562940
Adrenergic receptor alpha-1 Ki = 125.89 nM 6.9 Binding affinity at Alpha-1 adrenergic receptor by inhibition of [3H]-prazosin b... 11754589
Adrenergic receptor alpha-1 Ki = 144.54 nM 6.84 In vitro binding affinity towards Alpha-1 adrenergic receptor in rat cortex was ... 7562940
D(2) dopamine receptor Ki = 346.74 nM 6.46 In vitro binding affinity towards Dopamine receptor D2 in rat striatum was deter... 7562940
5-hydroxytryptamine receptor 1B Ki = 1778.28 nM 5.75 Binding affinity at 5-hydroxytryptamine 1B receptor 7562940
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
7562940 10.1021/jm00020a020 Rattus norvegicus 5
11754589 10.1021/jm010975+ 5-hydroxytryptamine receptor 1A 3
19734910 10.1038/nchembio.215 Plasmodium falciparum 3
- 10.6019/CHEMBL3301361 ADMET 3
7562940 10.1021/jm00020a020 5-hydroxytryptamine receptor 1A 2
7562940 10.1021/jm00020a020 Adrenergic receptor alpha-1 2
7562940 10.1021/jm00020a020 D(2) dopamine receptor 2
7562940 10.1021/jm00020a020 5-hydroxytryptamine receptor 1B 1
7562940 10.1021/jm00020a020 Unchecked 1
7562940 10.1021/jm00020a020 Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
11754589 10.1021/jm010975+ Adrenergic receptor alpha-1 1
11754589 10.1021/jm010975+ ADMET 1
11754589 10.1021/jm010975+ Unchecked 1

Data from ChEMBL 36 via Core Engine