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Compound Detail

CHEMBL1354658

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N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1354658
Phase Preclinical
Structure Type MOL
InChI Key LWUSZIVDPJPVBW-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
5.42
ALogP
5
HBA
0
HBD
76.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13F6NO4S
MW 453.36
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

Ki 7 meas. best 7.34
IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 7.34 7.34 45.5 3
Cannabinoid receptor 1
CHEMBL218
 Ki 7.32 7.32 48.3 2
Cannabinoid receptor 1
CHEMBL3571
 Ki 7.26 7.26 55.4 2
G-protein coupled receptor 183
CHEMBL3259470
 IC50 5.51 5.51 3060.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 45.5 nM 7.34 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 Ki = 45.5 nM 7.34 Displacement of [3H]BAY-38-7271 from recombinant human CB2 receptor expressed in... 21880487
Cannabinoid receptor 2 Ki = 45.5 nM 7.34 Displacement of [3H]CP55940 from human cannabinoid CB2 receptor 21880487
Cannabinoid receptor 1 Ki = 48.3 nM 7.32 Displacement of [3H]CP 55940 from human CB1 receptor in cell free system 21183257
Cannabinoid receptor 1 Ki = 48.3 nM 7.32 Displacement of [3H]BAY-38-7271 from CB1 receptor in human brain cortex membrane... 21880487
Cannabinoid receptor 1 Ki = 55.4 nM 7.26 Displacement of [3H]BAY-38-7271 from CB1 receptor in Wistar rat brain membranes ... 21880487
Cannabinoid receptor 1 Ki = 55.4 nM 7.26 Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor 21880487
G-protein coupled receptor 183 IC50 = 3060.7 nM 5.51 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5058564 Fibroblast 9
- 10.6019/CHEMBL5058564 HEK-293T 8
- 10.6019/CHEMBL5058564 U2OS 5
21880487 10.1016/j.bmcl.2011.07.017 Cannabinoid receptor 1 3
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
21880487 10.1016/j.bmcl.2011.07.017 Cannabinoid receptor 2 2

Data from ChEMBL 36 via Core Engine