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Compound Detail

CHEMBL40726

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C[C@H](N)Cn1ccc2cc(F)c(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40726
Phase Preclinical
Structure Type MOL
InChI Key MYZDBEVPJGKIQS-ZETCQYMHSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
2.27
ALogP
2
HBA
1
HBD
30.9
PSA (Ų)
0.81
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 C11H12F2N2
MW 210.23
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.20

Activity Summary

Ki 13 meas. best 9.0
EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.0 8.1617 1.0 6
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.92 7.3325 12.0 4
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.82 7.16 15.0 2
Serotonin 2 receptors; 5-HT2a & 5-HT2c
CHEMBL2096662
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 EC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 1.0 nM 9.0 Binding affinity against human 5-hydroxytryptamine 2C receptor using displacemen... 9276022
5-hydroxytryptamine receptor 2C Ki = 1.0 nM 9.0 Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE... 20570529
5-hydroxytryptamine receptor 2C Ki = 3.8 nM 8.42 Tested for binding affinity towards human 5-hydroxytryptamine 2C receptor using ... 11755343
5-hydroxytryptamine receptor 2C Ki = 3.9 nM 8.41 Tested for binding affinity towards human 5-hydroxytryptamine 2C receptor using ... 11755343
5-hydroxytryptamine receptor 2A Ki = 12.0 nM 7.92 Tested for binding affinity towards human 5-hydroxytryptamine 2A receptor using ... 11755343
5-hydroxytryptamine receptor 2A Ki = 15.0 nM 7.82 Tested for binding affinity towards rat 5-hydroxytryptamine 2A receptor using [3... 11755343
5-hydroxytryptamine receptor 2A Ki = 39.0 nM 7.41 Tested for binding affinity towards human 5-hydroxytryptamine 2A receptor using ... 11755343
5-hydroxytryptamine receptor 2C Ki = 85.0 nM 7.07 Binding affinity towards human 5-hydroxytryptamine 2C receptor. 11755343
5-hydroxytryptamine receptor 2C Ki = 85.0 nM 7.07 Tested for binding affinity towards human 5-hydroxytryptamine 2C receptor using ... 11755343
5-hydroxytryptamine receptor 2A Ki = 100.0 nM 7.0 Binding affinity against human 5-hydroxytryptamine 2A receptor using displacemen... 9276022
5-hydroxytryptamine receptor 2A Ki = 100.0 nM 7.0 Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i... 20570529
Serotonin 2 receptors; 5-HT2a & 5-HT2c Ki = 100.0 nM 7.0 Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5... 20570529
5-hydroxytryptamine receptor 2C EC50 = 199.53 nM 6.7 Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 f... 9276022
5-hydroxytryptamine receptor 2A Ki = 320.0 nM 6.5 Tested for binding affinity towards rat 5-hydroxytryptamine 2A receptor using [3... 11755343

Literature References

PubMed DOI Target Context # Activities
9276022 10.1021/jm970030l 5-hydroxytryptamine receptor 2C 5
11755343 10.1016/s0960-894x(01)00713-2 5-hydroxytryptamine receptor 2C 4
11755343 10.1016/s0960-894x(01)00713-2 5-hydroxytryptamine receptor 2A 4
11755343 10.1016/s0960-894x(01)00713-2 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
9276022 10.1021/jm970030l 5-hydroxytryptamine receptor 2A 1
9276022 10.1021/jm970030l Rattus norvegicus 1
9276022 10.1021/jm970030l Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 2C 1
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 2A 1
20570529 10.1016/j.bmc.2010.05.017 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1

Data from ChEMBL 36 via Core Engine