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Compound Detail

CHEMBL91205

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c1ccc(-c2[nH]c3ccccc3c2CCN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91205
Phase Preclinical
Structure Type MOL
InChI Key FKIIRAHSARSGPF-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.86
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2
MW 304.44
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.60

Activity Summary

Ki 6 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.59 8.5767 2.6 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.57 6.57 268.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.05 6.05 896.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 5.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 2.6 nM 8.59 Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptami... 11133071
5-hydroxytryptamine receptor 2A Ki = 2.7 nM 8.57 Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expres... 11133072
5-hydroxytryptamine receptor 2A Ki = 2.7 nM 8.57 Ability to displace [3H]ketanserin from CHO cells expressing human 5-hydroxytryp... 11133070
5-hydroxytryptamine receptor 2C Ki = 268.0 nM 6.57 Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptam... 11133071
D(2) dopamine receptor Ki = 900.0 nM 6.05 Ability to displace [3H]-spiperone from CHO cells expressing human Dopamine rece... 11133070
D(2) dopamine receptor Ki = 896.0 nM 6.05 Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor ... 11133071

Literature References

PubMed DOI Target Context # Activities
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
11133070 10.1016/s0960-894x(00)00558-8 5-hydroxytryptamine receptor 2A 1
11133070 10.1016/s0960-894x(00)00558-8 D(2) dopamine receptor 1
11133071 10.1016/s0960-894x(00)00557-6 5-hydroxytryptamine receptor 2A 1
11133071 10.1016/s0960-894x(00)00557-6 5-hydroxytryptamine receptor 2C 1
11133071 10.1016/s0960-894x(00)00557-6 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine