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Compound Detail

CHEMBL1277770

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O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1277770
Phase Preclinical
Structure Type MOL
InChI Key YSGLQQUCJIOYSX-TUXUZCGSSA-N
6
Targets
6
Activities
1
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
4.42
ALogP
2
HBA
1
HBD
40.5
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 C25H29NO2
MW 375.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.27

Activity Summary

Ki 6 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL4701
 Ki 8.33 8.33 4.7 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.47 7.47 33.9 1
Histamine H1 receptor
CHEMBL231
 Ki 7.3 7.3 50.1 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.2 7.2 63.1 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.1 7.1 79.4 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.8 6.8 158.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 0.8 mL.min-1.g-1 Rattus norvegicus
Cmax 575.22 nM Rattus norvegicus
F 65.0 % Rattus norvegicus
Fu 0.182 - Rattus norvegicus
Fu 0.031 - Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 4.677 nM 8.33 Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat ... 20942472
5-hydroxytryptamine receptor 2A Ki = 33.88 nM 7.47 Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortica... 20942472
Histamine H1 receptor Ki = 50.12 nM 7.3 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 = 79.43 nM 7.1 Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as i... 20942472
5-hydroxytryptamine receptor 2B Ki = 158.49 nM 6.8 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 29
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