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Compound Detail

CHEMBL197653

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

Basic Information

ChEMBL ID CHEMBL197653
Phase Preclinical
Structure Type MOL
InChI Key TZBBLWXEAUOTGZ-LURJTMIESA-N
6
Targets
7
Activities
3
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
1.23
ALogP
4
HBA
2
HBD
64.1
PSA (Ų)
0.78
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 C10H12FN3O
MW 209.22
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.96

Activity Summary

EC50 3 meas. best 8.26
Ki 3 meas. best 9.0
IC50 1 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 9.14 9.14 0.7 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.0 9.0 1.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.77 8.77 1.7 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 EC50 8.26 8.26 5.5 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.24 8.24 5.8 1
5-hydroxytryptamine receptor 2B
CHEMBL323
 EC50 8.21 8.21 6.1 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 7.24 7.24 58.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12264.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A IC50 = 0.73 nM 9.14 Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex 16392816
5-hydroxytryptamine receptor 2C Ki = 1.0 nM 9.0 Displacement of [125I]DOI from cloned human 5HT2C receptor expressed in CHO cell... 16392816
5-hydroxytryptamine receptor 2B Ki = 1.7 nM 8.77 Displacement of [125I]DOI from cloned human 5HT2B receptor expressed in CHO cell... 16392816
5-hydroxytryptamine receptor 2C EC50 = 5.5 nM 8.26 Activity against recombinant rat 5HT2C mediated intracellular calcium mobilizati... 16392816
5-hydroxytryptamine receptor 2A Ki = 5.8 nM 8.24 Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cell... 16392816
5-hydroxytryptamine receptor 2B EC50 = 6.1 nM 8.21 Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar ... 16392816
5-hydroxytryptamine receptor 2A EC50 = 58.1 nM 7.24 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 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