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Compound Detail

CHEMBL1276947

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O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276947
Phase Preclinical
Structure Type MOL
InChI Key GPWMNUXSJDSCAV-NZICPMOKSA-N
6
Targets
6
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
4.03
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.86
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 C25H27NO2
MW 373.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.93

Activity Summary

Ki 6 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL4701
 Ki 8.27 8.27 5.4 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.5 7.5 31.6 1
Histamine H1 receptor
CHEMBL231
 Ki 7.5 7.5 31.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.2 7.2 63.1 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.16 7.16 69.2 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.4 6.4 398.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 0.5 mL.min-1.g-1 Rattus norvegicus
F 62.0 % Rattus norvegicus
Fu 0.08 - Rattus norvegicus
Fu 0.023 - Rattus norvegicus
T1/2 5.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 5.37 nM 8.27 Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat ... 20942472
5-hydroxytryptamine receptor 2A Ki = 31.62 nM 7.5 Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as i... 20942472
Histamine H1 receptor Ki = 31.62 nM 7.5 Antagonist activity against human histamine H1 receptor expressed in CHO cells b... 20942472
5-hydroxytryptamine receptor 2C Ki = 63.1 nM 7.2 Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by ... 20942472
5-hydroxytryptamine receptor 2A Ki = 69.18 nM 7.16 Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortica... 20942472
5-hydroxytryptamine receptor 2B Ki = 398.11 nM 6.4 Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by ... 20942472

Literature References

PubMed DOI Target Context # Activities
20942472 10.1021/jm100856p Rattus norvegicus 4
20942472 10.1021/jm100856p Liver microsomes 2
20942472 10.1021/jm100856p 5-hydroxytryptamine receptor 2A 2
20942472 10.1021/jm100856p Histamine H1 receptor 2
20942472 10.1021/jm100856p ADMET 1
20942472 10.1021/jm100856p Blood 1
20942472 10.1021/jm100856p Brain 1
20942472 10.1021/jm100856p Cytochrome P450 3A4 1
20942472 10.1021/jm100856p Cytochrome P450 2D6 1
20942472 10.1021/jm100856p Cytochrome P450 2C19 1
20942472 10.1021/jm100856p Cytochrome P450 2C9 1
20942472 10.1021/jm100856p Cytochrome P450 1A2 1
20942472 10.1021/jm100856p Voltage-gated inwardly rectifying potassium channel KCNH2 1
20942472 10.1021/jm100856p 5-hydroxytryptamine receptor 2C 1
20942472 10.1021/jm100856p 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine