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Compound Detail

CHEMBL5661927

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Cc1c(NC(=O)c2cc(C(=O)N3CCC3)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661927
Phase Preclinical
Structure Type MOL
InChI Key PAYQBPGKAGSZCQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

536.5
MW (Da)
4.92
ALogP
6
HBA
1
HBD
103.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20F4N6O2
MW 536.49
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -2.05

Activity Summary

IC50 4 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 7.09 7.09 82.0 1
Solute carrier family 2, facilitated glucose transporter member 4
CHEMBL5874
 IC50 5.51 5.51 3120.0 1
Solute carrier family 2, facilitated glucose transporter member 3
CHEMBL5215
 IC50 4.55 4.55 28400.0 1
Solute carrier family 2, facilitated glucose transporter member 2
CHEMBL5873
 IC50 4.29 4.29 51200.0 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 = 82.0 nM 7.09 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 = 3120.0 nM 5.51 Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucos... 27552707
Solute carrier family 2, facilitated glucose transporter member 3 IC50 = 28400.0 nM 4.55 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 = 51200.0 nM 4.29 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