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Compound Detail

CHEMBL5661833

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COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)cc(C(N)=O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661833
Phase Preclinical
Structure Type MOL
InChI Key KWLIZVFJACMHTN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

508.5
MW (Da)
4.04
ALogP
7
HBA
2
HBD
135.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19F3N6O3
MW 508.46
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.66

Activity Summary

IC50 4 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 7.62 7.62 24.0 1
Solute carrier family 2, facilitated glucose transporter member 4
CHEMBL5874
 IC50 5.78 5.78 1670.0 1
Solute carrier family 2, facilitated glucose transporter member 3
CHEMBL5215
 IC50 5.61 5.61 2480.0 1
Solute carrier family 2, facilitated glucose transporter member 2
CHEMBL5873
 IC50 5.03 5.03 9280.0 1

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 = 24.0 nM 7.62 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 = 1670.0 nM 5.78 Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucos... 27552707
Solute carrier family 2, facilitated glucose transporter member 3 IC50 = 2480.0 nM 5.61 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 = 9280.0 nM 5.03 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 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