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Compound Detail

CHEMBL5661942

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Cc1nn(C(C)c2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661942
Phase Preclinical
Structure Type MOL
InChI Key ANWWXXBCIPBWGW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

535.3
MW (Da)
6.83
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19BrF4N4O
MW 535.34
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.69

Activity Summary

IC50 4 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 7.37 7.37 43.0 1
Solute carrier family 2, facilitated glucose transporter member 4
CHEMBL5874
 IC50 5.7 5.7 2020.0 1
Solute carrier family 2, facilitated glucose transporter member 3
CHEMBL5215
 IC50 5.21 5.21 6090.0 1
Solute carrier family 2, facilitated glucose transporter member 2
CHEMBL5873
 IC50 5.15 5.15 7110.0 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 = 43.0 nM 7.37 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 = 2020.0 nM 5.7 Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucos... 27552707
Solute carrier family 2, facilitated glucose transporter member 3 IC50 = 6090.0 nM 5.21 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 = 7110.0 nM 5.15 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