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Compound Detail

CHEMBL3310123

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CC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3310123
Phase Preclinical
Structure Type MOL
InChI Key YOHOVGGGJNLYRZ-UHFFFAOYSA-N
Parent Compound CHEMBL3545474
Active Moiety CHEMBL3545474
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
1.34
ALogP
2
HBA
3
HBD
101.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClN3O2
MW 317.78
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.09

Activity Summary

Ki 5 meas. best 8.37
IC50 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.37 8.37 4.3 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.37 8.37 4.3 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 IC50 7.28 7.28 52.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 7.23 7.23 59.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 4.3 nM 8.37 Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-E... 24916029
5-hydroxytryptamine receptor 7 Ki = 4.3 nM 8.37 Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liqui... 24916029
5-hydroxytryptamine receptor 2B Ki = 4.3 nM 8.37 Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 c... 25281269
5-hydroxytryptamine receptor 7 Ki = 4.3 nM 8.37 Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells 25281269
5-hydroxytryptamine receptor 2B IC50 = 52.0 nM 7.28 Inhibition of human 5-HT2B receptor expressed in HEK293-EBNA cells assessed as [... 24916029
5-hydroxytryptamine receptor 7 IC50 = 59.0 nM 7.23 Inhibition of human 5-HT7 receptor expressed in CHO cells assessed as cAMP produ... 24916029
5-hydroxytryptamine receptor 2C Ki = 390.0 nM 6.41 Binding affinity to 5-HT2C receptor (unknown origin) 24916029

Literature References

PubMed DOI Target Context # Activities
24916029 10.1016/j.bmc.2014.05.027 5-hydroxytryptamine receptor 2B 2
24916029 10.1016/j.bmc.2014.05.027 5-hydroxytryptamine receptor 7 2
24916029 10.1016/j.bmc.2014.05.027 Cavia porcellus 2
24916029 10.1016/j.bmc.2014.05.027 Mus musculus 1
24916029 10.1016/j.bmc.2014.05.027 5-hydroxytryptamine receptor 2A 1
24916029 10.1016/j.bmc.2014.05.027 5-hydroxytryptamine receptor 2C 1
24916029 10.1016/j.bmc.2014.05.027 Adrenergic receptor alpha-1 1
24916029 10.1016/j.bmc.2014.05.027 D(2) dopamine receptor 1
24916029 10.1016/j.bmc.2014.05.027 Muscarinic acetylcholine receptor M1 1
25281269 10.1016/j.bmc.2014.09.005 5-hydroxytryptamine receptor 2B 1
25281269 10.1016/j.bmc.2014.09.005 5-hydroxytryptamine receptor 7 1
25281269 10.1016/j.bmc.2014.09.005 Mus musculus 1

Data from ChEMBL 36 via Core Engine