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Compound Detail

CHEMBL1775179

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CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1775179
Phase Preclinical
Structure Type MOL
InChI Key XTRUQJBVQBUKSQ-UHFFFAOYSA-N
4
Targets
6
Activities
3
Assay Types
17
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
2.75
ALogP
9
HBA
0
HBD
116.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN5O5S
MW 477.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.84

Activity Summary

EC50 4 meas. best 8.57
IC50 1 meas. best 5.52
Ki 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-dependent insulinotropic receptor
CHEMBL5652
 EC50 8.57 7.35 2.7 3
Glucose-dependent insulinotropic receptor
CHEMBL5262
 EC50 7.48 7.48 33.0 1
Cytochrome P450 2C9
CHEMBL3397
 Ki 7.0 7.0 100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.833 mL.min-1.kg-1 Mus musculus
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
CL 7.333 mL.min-1.kg-1 Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Canis lupus familiaris
CL 1.833 mL.min-1.kg-1 Macaca fascicularis
F 22.0 % Canis lupus familiaris
F 44.0 % Mus musculus
F 44.0 % Rattus norvegicus
F 44.0 % Macaca fascicularis
T1/2 0.8 hr Mus musculus
T1/2 0.8 hr Rattus norvegicus
T1/2 0.8 hr Macaca fascicularis
T1/2 0.8 hr Canis lupus familiaris
Tmax 2.0 hr Mus musculus
Tmax 2.0 hr Rattus norvegicus
Tmax 2.0 hr Macaca fascicularis
Tmax 6.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-dependent insulinotropic receptor EC50 = 2.7 nM 8.57 Agonist activity at human GPR119 by melanophore assay 21444206
Glucose-dependent insulinotropic receptor EC50 = 23.0 nM 7.64 Agonist activity at human GPR119 expressed in human HEK293 cells assessed as inc... 21444206
Glucose-dependent insulinotropic receptor EC50 = 33.0 nM 7.48 Agonist activity at rat GPR119 by melanophore assay 21444206
Cytochrome P450 2C9 Ki = 100.0 nM 7.0 Inhibition of CYP2C9 21444206
Glucose-dependent insulinotropic receptor EC50 = 1444.63 nM 5.84 GPCR PRESTO-Tango dose-response in agonist mode with target: GPR119 -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3000.0 nM 5.52 Inhibition of human ERG by patch clamp assay 21444206

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 Fibroblast 345
- 10.6019/CHEMBL4689842 U2OS 344
21444206 10.1016/j.bmcl.2011.03.007 Rattus norvegicus 16
- 10.6019/CHEMBL5058564 Fibroblast 9
21444206 10.1016/j.bmcl.2011.03.007 Glucose-dependent insulinotropic receptor 6
21444206 10.1016/j.bmcl.2011.03.007 Molecular identity unknown 5
21444206 10.1016/j.bmcl.2011.03.007 Cynomolgus monkey 4
21444206 10.1016/j.bmcl.2011.03.007 Mus musculus 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5058564 HEK-293T 3
21444206 10.1016/j.bmcl.2011.03.007 Canis familiaris 3
- 10.6019/CHEMBL5058564 U2OS 3
- 10.6019/CHEMBL5060014 Aurora kinase A 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22264481 10.1016/j.bmcl.2011.12.092 Rattus norvegicus 2
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 2
21444206 10.1016/j.bmcl.2011.03.007 ADMET 2

Data from ChEMBL 36 via Core Engine