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Compound Detail

CHEMBL260933

GS 6201
Phase I
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Phase I
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260933
Name GS 6201
Phase Phase I
Structure Type MOL
InChI Key KOYXXLLNCXWUNF-UHFFFAOYSA-N

Known Names

CVT-6883 Gs 6201 GS-6201
10
Targets
15
Activities
1
Assay Types
3
PK Parameters
20
Publications
3
Known Names
1
Mechanisms

Molecular Properties

446.4
MW (Da)
3.25
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C21H21F3N6O2
MW 446.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.89

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Adenosine A2b receptor antagonist ANTAGONIST Adenosine receptor A2b ✓ ✓

Activity Summary

Ki 15 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.08 7.8 8.3 3
Adenosine receptor A3
CHEMBL256
 Ki 5.97 5.97 1070.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.71 5.71 1940.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.48 5.48 3280.0 2
Serine/threonine-protein kinase PLK4
CHEMBL3788
 Ki 5.4 5.4 3981.1 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.3 5.3 5011.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.2 5.2 6309.6 1
Casein kinase I isoform gamma-3
CHEMBL5084
 Ki 5.2 5.2 6309.6 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
 Ki 5.1 5.1 7943.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6500.0 ng.hr.mL-1 Rattus norvegicus
Cmax 2486.39 nM Rattus norvegicus
T1/2 4.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 8.3 nM 8.08 Displacement of [125I]-ABOPX from human recombinant adenosine A2B receptor expre... 22148859
Adenosine receptor A2b Ki = 22.0 nM 7.66 Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr... 18321039
Adenosine receptor A2b Ki = 22.0 nM 7.66 Binding affinity to human adenosine A2B receptor 19569717
Adenosine receptor A3 Ki = 1070.0 nM 5.97 Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expres... 18321039
Adenosine receptor A3 Ki = 1070.0 nM 5.97 Binding affinity to human adenosine A3 receptor 19569717
Adenosine receptor A1 Ki = 1940.0 nM 5.71 Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed i... 18321039
Adenosine receptor A1 Ki = 1940.0 nM 5.71 Binding affinity to human adenosine A1 receptor 19569717
Adenosine receptor A2a Ki = 3280.0 nM 5.48 Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expr... 18321039
Adenosine receptor A2a Ki = 3280.0 nM 5.48 Binding affinity to human adenosine A2A receptor 19569717
Serine/threonine-protein kinase PLK4 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 346
- 10.6019/CHEMBL4689842 U2OS 343
- 10.6019/CHEMBL4689842 Fibroblast 340
18321039 10.1021/jm7014815 Unchecked 3
18321039 10.1021/jm7014815 Rattus norvegicus 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
18321039 10.1021/jm7014815 Adenosine receptor A2b 3
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2

Data from ChEMBL 36 via Core Engine