Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL76781

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76781
Phase Preclinical
Structure Type MOL
InChI Key XJJZQXUGLLXTHO-ZETCQYMHSA-N
4
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

226.7
MW (Da)
2.78
ALogP
2
HBA
1
HBD
30.9
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 C11H12ClFN2
MW 226.68
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.47

Activity Summary

EC50 13 meas. best 8.8
Ki 10 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.9 8.44 1.3 4
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 8.8 8.54 1.6 4
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.4 7.795 4.0 4
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.29 8.29 5.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.5 7.4375 31.6 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.3 6.865 50.1 4
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 = 1.259 nM 8.9 Binding affinity against human 5-hydroxytryptamine 2C receptor using displacemen... 9276022
5-hydroxytryptamine receptor 2B EC50 = 1.585 nM 8.8 Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as i... 18095642
5-hydroxytryptamine receptor 2C Ki = 2.3 nM 8.64 Displacement of [3H]5-HT from human 5HT2C 16257207
5-hydroxytryptamine receptor 2C Ki = 2.3 nM 8.64 Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2B EC50 = 2.4 nM 8.62 Agonist activity at human cloned 5HT2B receptor expressed in HEK293-EBNA cells a... 18035544
5-hydroxytryptamine receptor 2C EC50 = 3.981 nM 8.4 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 18095642
5-hydroxytryptamine receptor 2B EC50 = 4.3 nM 8.37 Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2B EC50 = 4.3 nM 8.37 Binding to human 5HT2B receptor expressed in CHO cells 16257207
5-hydroxytryptamine receptor 2B Ki = 5.1 nM 8.29 Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2B Ki = 5.1 nM 8.29 Displacement of [3H]5-HT from human 5HT2B 16257207
5-hydroxytryptamine receptor 2C EC50 = 18.0 nM 7.75 Binding to human 5HT2C receptor expressed in CHO cells 16257207
5-hydroxytryptamine receptor 2C EC50 = 18.0 nM 7.75 Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2C Ki = 26.0 nM 7.58 Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells 18035544
5-hydroxytryptamine receptor 2A Ki = 31.62 nM 7.5 Binding affinity against human 5-hydroxytryptamine 2A receptor using displacemen... 9276022
5-hydroxytryptamine receptor 2A Ki = 38.0 nM 7.42 Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A Ki = 38.0 nM 7.42 Displacement of [125I]DOI from human 5HT2A 16257207
5-hydroxytryptamine receptor 2A Ki = 39.0 nM 7.41 Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells 18035544
5-hydroxytryptamine receptor 2A EC50 = 50.12 nM 7.3 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 18095642
5-hydroxytryptamine receptor 2C EC50 = 52.0 nM 7.28 Agonist activity at human cloned 5HT2C receptor expressed in CHO cells assessed ... 18035544
5-hydroxytryptamine receptor 2A EC50 = 131.0 nM 6.88 Binding to human 5HT2A receptor expressed in CHO cells 16257207

Literature References

PubMed DOI Target Context # Activities
9276022 10.1021/jm970030l 5-hydroxytryptamine receptor 2C 5
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
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2A 3
16257207 10.1016/j.bmcl.2005.10.029 5-hydroxytryptamine receptor 2A 3
16257207 10.1016/j.bmcl.2005.10.029 5-hydroxytryptamine receptor 2B 3
16257207 10.1016/j.bmcl.2005.10.029 5-hydroxytryptamine receptor 2C 3
18035544 10.1016/j.bmc.2007.10.100 5-hydroxytryptamine receptor 2A 3
18035544 10.1016/j.bmc.2007.10.100 5-hydroxytryptamine receptor 2C 3
18035544 10.1016/j.bmc.2007.10.100 Rattus norvegicus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
18035544 10.1016/j.bmc.2007.10.100 5-hydroxytryptamine receptor 2B 2
18035544 10.1016/j.bmc.2007.10.100 Serotonin 2 receptors; 5-HT2a & 5-HT2c 2
18095642 10.1021/jm0709034 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
18095642 10.1021/jm0709034 Unchecked 1
18095642 10.1021/jm0709034 5-hydroxytryptamine receptor 2B 1
18095642 10.1021/jm0709034 5-hydroxytryptamine receptor 2A 1
18095642 10.1021/jm0709034 5-hydroxytryptamine receptor 2C 1
9276022 10.1021/jm970030l Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
9276022 10.1021/jm970030l Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine