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Compound Detail

CHEMBL5661884

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Cc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661884
Phase Preclinical
Structure Type MOL
InChI Key BIEISOHNYWNUIA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
4.34
ALogP
6
HBA
2
HBD
126.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19F3N6O2
MW 492.46
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.77

Activity Summary

IC50 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 8.15 8.15 7.0 1
Solute carrier family 2, facilitated glucose transporter member 4
CHEMBL5874
 IC50 6.92 6.92 120.0 1
Solute carrier family 2, facilitated glucose transporter member 3
CHEMBL5215
 IC50 5.42 5.42 3820.0 1
Solute carrier family 2, facilitated glucose transporter member 2
CHEMBL5873
 IC50 4.44 4.44 36100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 33.33 mL.min-1.kg-1 Rattus norvegicus
CL 38.33 mL.min-1.kg-1 Mus musculus

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 = 7.0 nM 8.15 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 = 120.0 nM 6.92 Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucos... 27552707
Solute carrier family 2, facilitated glucose transporter member 3 IC50 = 3820.0 nM 5.42 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 = 36100.0 nM 4.44 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 6
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