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Compound Detail

CHEMBL4777852

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CC(C)Cc1ccnc2c1CC[C@@H]1CNCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777852
Phase Preclinical
Structure Type MOL
InChI Key FFLMKLHRNAKIDD-CYBMUJFWSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

245.4
MW (Da)
2.00
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H23N3
MW 245.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.18

Activity Summary

Ki 6 meas. best 9.2
EC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 9.4 9.4 0.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.2 7.715 0.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.6 7.57 25.1 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.5 7.49 31.6 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.5 6.5 316.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 0.3981 nM 9.4 Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2C Ki = 0.631 nM 9.2 Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HE... 33636307
5-hydroxytryptamine receptor 2A Ki = 25.12 nM 7.6 Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2A Ki = 28.5 nM 7.54 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B Ki = 31.62 nM 7.5 Displacement of [3H]-LSB from recombinant human 5HT2BR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2B Ki = 33.0 nM 7.48 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B EC50 = 316.23 nM 6.5 Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2C Ki = 587.0 nM 6.23 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -

Literature References

PubMed DOI Target Context # Activities
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2B 3
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2C 3
33636307 10.1016/j.bmcl.2021.127872 ADMET 2
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine