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Compound Detail

CHEMBL40584

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c1ccc(CCN2CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40584
Phase Preclinical
Structure Type MOL
InChI Key MONKRYYJEIHBRU-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
6.26
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2
MW 380.54
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.46

Activity Summary

Ki 7 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.32 9.31 0.5 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.6 7.6 25.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.1 7.1 79.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 7.1 7.1 80.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.46 6.46 350.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 12.0 % Rattus norvegicus
F 4.0 % Canis lupus familiaris
F 12.0 % Rattus norvegicus
T1/2 5.3 hr Rattus norvegicus
T1/2 9.8 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.48 nM 9.32 Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... 11334570
5-hydroxytryptamine receptor 2A Ki = 0.5 nM 9.3 Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expres... 11133072
Adrenergic receptor alpha-1 Ki = 25.0 nM 7.6 Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... 11334570
5-hydroxytryptamine receptor 2C Ki = 79.0 nM 7.1 Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 80.0 nM 7.1 Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 80.0 nM 7.1 Inhibition of human ERG channel 19534531
D(2) dopamine receptor Ki = 350.0 nM 6.46 Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamin... 11334570

Literature References

PubMed DOI Target Context # Activities
11334570 10.1021/jm0004998 ADMET 2
11334570 10.1021/jm0004998 5-hydroxytryptamine receptor 2A 1
11334570 10.1021/jm0004998 D(2) dopamine receptor 1
11334570 10.1021/jm0004998 5-hydroxytryptamine receptor 2C 1
11334570 10.1021/jm0004998 Adrenergic receptor alpha-1 1
11334570 10.1021/jm0004998 Voltage-gated inwardly rectifying potassium channel KCNH2 1
11334570 10.1021/jm0004998 Rattus norvegicus 1
11334570 10.1021/jm0004998 Canis familiaris 1
11133072 10.1016/s0960-894x(00)00559-x 5-hydroxytryptamine receptor 2A 1
11133072 10.1016/s0960-894x(00)00559-x Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
11133072 10.1016/s0960-894x(00)00559-x Dopamine D2 receptor and serotonin 2a receptor 1
11133072 10.1016/s0960-894x(00)00559-x ADMET 1
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine