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Compound Detail

CHEMBL276140

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CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276140
Phase Preclinical
Structure Type MOL
InChI Key OQZOXHCRSXYSPM-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
4.42
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.81
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 C16H14F3N3OS
MW 353.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.91

Activity Summary

Ki 6 meas. best 8.6
IC50 4 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.6 8.6 2.5 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.9 7.9 12.6 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.89 7.89 13.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.96 6.96 110.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.4 6.4 398.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 2.512 nM 8.6 Displacement of [3H]mesulergine from 5-hydroxytryptamine 2C receptor expressed i... 9357513
5-hydroxytryptamine receptor 2C Ki = 2.512 nM 8.6 Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed ... 9572885
5-hydroxytryptamine receptor 2B Ki = 12.59 nM 7.9 Displacement of [3H]5-HT from 5-hydroxytryptamine 2B receptor expressed in HEK 2... 9357513
5-hydroxytryptamine receptor 2B Ki = 12.59 nM 7.9 Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed ... 9572885
Cytochrome P450 1A2 IC50 = 13.0 nM 7.89 Inhibition of heterologously expressed human Cytochrome P450 1A2 at 500 uM 9357513
Cytochrome P450 1A2 IC50 = 13.0 nM 7.89 Inhibition of heterologously expressed human cytochrome P450 1A2 10737744
Cytochrome P450 2D6 IC50 = 110.0 nM 6.96 Inhibition of heterologously expressed human Cytochrome P450 2D6 at 10 uM 9357513
Cytochrome P450 2D6 IC50 = 110.0 nM 6.96 Inhibition of heterologously expressed human cytochrome P450 2D6 10737744
5-hydroxytryptamine receptor 2A Ki = 398.11 nM 6.4 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed in... 9357513
5-hydroxytryptamine receptor 2A Ki = 398.11 nM 6.4 Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK ... 9572885

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 Fibroblast 304
9572885 10.1021/jm970741j Rattus norvegicus 13
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5058564 HEK-293T 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5058564 U2OS 4
- 10.6019/CHEMBL5058564 Fibroblast 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2

Data from ChEMBL 36 via Core Engine