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Compound Detail

CHEMBL373245

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C[C@H](N)Cn1ncc2ccc(O)c(Cl)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373245
Phase Preclinical
Structure Type MOL
InChI Key VCXUEWRCJZWCJB-LURJTMIESA-N
6
Targets
7
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

225.7
MW (Da)
1.74
ALogP
4
HBA
2
HBD
64.1
PSA (Ų)
0.82
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 C10H12ClN3O
MW 225.68
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.76

Activity Summary

EC50 3 meas. best 8.31
Ki 3 meas. best 8.92
IC50 1 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 9.27 9.27 0.5 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.92 8.92 1.2 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.42 8.42 3.8 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 EC50 8.31 8.31 4.9 1
5-hydroxytryptamine receptor 2B
CHEMBL323
 EC50 8.23 8.23 5.9 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.92 7.92 12.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 7.22 7.22 59.7 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 35040.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A IC50 = 0.54 nM 9.27 Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex 16392816
5-hydroxytryptamine receptor 2C Ki = 1.2 nM 8.92 Displacement of [125I]DOI from cloned human 5HT2C receptor expressed in CHO cell... 16392816
5-hydroxytryptamine receptor 2B Ki = 3.8 nM 8.42 Displacement of [125I]DOI from cloned human 5HT2B receptor expressed in CHO cell... 16392816
5-hydroxytryptamine receptor 2C EC50 = 4.9 nM 8.31 Activity against recombinant rat 5HT2C mediated intracellular calcium mobilizati... 16392816
5-hydroxytryptamine receptor 2B EC50 = 5.9 nM 8.23 Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar ... 16392816
5-hydroxytryptamine receptor 2A Ki = 12.0 nM 7.92 Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cell... 16392816
5-hydroxytryptamine receptor 2A EC50 = 59.7 nM 7.22 Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in r... 16392816

Literature References

PubMed DOI Target Context # Activities
16392816 10.1021/jm050663x MDCK 6
16392816 10.1021/jm050663x 5-hydroxytryptamine receptor 2A 4
16392816 10.1021/jm050663x 5-hydroxytryptamine receptor 2C 3
16392816 10.1021/jm050663x Serotonin 2 (5-HT2) receptor 3
16392816 10.1021/jm050663x 5-hydroxytryptamine receptor 2B 2
16392816 10.1021/jm050663x ADMET 1
16392816 10.1021/jm050663x No relevant target 1
16392816 10.1021/jm050663x Mus musculus 1

Data from ChEMBL 36 via Core Engine