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Compound Detail

CHEMBL5661934

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Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661934
Phase Preclinical
Structure Type MOL
InChI Key CJDVUGHFAUGCOI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

497.4
MW (Da)
3.56
ALogP
7
HBA
2
HBD
139.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15F4N7O2
MW 497.41
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -2.00

Activity Summary

IC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 8.4 8.4 4.0 1
Solute carrier family 2, facilitated glucose transporter member 4
CHEMBL5874
 IC50 6.21 6.21 620.0 1
Solute carrier family 2, facilitated glucose transporter member 3
CHEMBL5215
 IC50 5.54 5.54 2920.0 1
Solute carrier family 2, facilitated glucose transporter member 2
CHEMBL5873
 IC50 4.7 4.7 20200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.6667 mL.min-1.kg-1 Rattus norvegicus
CL 3.167 mL.min-1.kg-1 Homo sapiens
CL 6.0 mL.min-1.kg-1 Mus musculus
CL 0.01667 mL.min-1.kg-1 Canis lupus familiaris
CL 6.667 mL.min-1.kg-1 Macaca mulatta
CL 6.167 mL.min-1.kg-1 Rattus norvegicus
CL 0.01667 mL.min-1.kg-1 Canis lupus familiaris
CL 0.5 mL.min-1.kg-1 Homo sapiens
CL 5.333 mL.min-1.kg-1 Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 4.0 nM 8.4 Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction i... 27552707
Solute carrier family 2, facilitated glucose transporter member 4 IC50 = 620.0 nM 6.21 Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucos... 27552707
Solute carrier family 2, facilitated glucose transporter member 3 IC50 = 2920.0 nM 5.54 Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as re... 27552707
Solute carrier family 2, facilitated glucose transporter member 2 IC50 = 20200.0 nM 4.7 Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructo... 27552707

Literature References

PubMed DOI Target Context # Activities
27552707 10.1002/cmdc.201600276 ADMET 20
27552707 10.1002/cmdc.201600276 Solute carrier family 2, facilitated glucose transporter member 1 1
27552707 10.1002/cmdc.201600276 Solute carrier family 2, facilitated glucose transporter member 2 1
27552707 10.1002/cmdc.201600276 Solute carrier family 2, facilitated glucose transporter member 3 1
27552707 10.1002/cmdc.201600276 Solute carrier family 2, facilitated glucose transporter member 4 1

Data from ChEMBL 36 via Core Engine