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Compound Detail

CHEMBL5661930

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Cc1c(NC(=O)c2cc(-c3ncnn3C)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661930
Phase Preclinical
Structure Type MOL
InChI Key WEPMLRNQXNAKDE-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
4.73
ALogP
8
HBA
1
HBD
114.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19F3N8O
MW 516.49
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.94

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 6.27 6.27 540.0 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

Pharmacokinetic Data

Parameter Value Units Species
CL 31.67 mL.min-1.kg-1 Rattus norvegicus
CL 35.0 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 = 540.0 nM 6.27 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 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