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Compound Detail

CHEMBL80366

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C[C@H](N)CN1CCc2cc(F)c(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80366
Phase Preclinical
Structure Type MOL
InChI Key OKTLNQVSINRJKA-ZETCQYMHSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

228.7
MW (Da)
2.19
ALogP
2
HBA
1
HBD
29.3
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 C11H14ClFN2
MW 228.70
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.55

Activity Summary

EC50 3 meas. best 8.14
Ki 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 8.14 8.14 7.3 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.85 7.85 14.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.51 7.51 31.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.51 7.51 31.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.78 6.78 167.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.43 6.43 367.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B EC50 = 7.3 nM 8.14 Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2C Ki = 14.0 nM 7.85 Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2C EC50 = 31.0 nM 7.51 Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2B Ki = 31.0 nM 7.51 Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A Ki = 167.0 nM 6.78 Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A EC50 = 367.0 nM 6.43 Functional activity against human 5-hydroxytryptamine 2A receptor expressed in C... 15081042

Literature References

PubMed DOI Target Context # Activities
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2A 3
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2B 3
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2C 3

Data from ChEMBL 36 via Core Engine