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Compound Detail

CHEMBL5661932

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Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661932
Phase Preclinical
Structure Type MOL
InChI Key HYYHSHCGRMCRCS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

521.3
MW (Da)
6.27
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17BrF4N4O
MW 521.31
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.00

Activity Summary

IC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 8.22 8.22 6.0 1
Solute carrier family 2, facilitated glucose transporter member 4
CHEMBL5874
 IC50 6.66 6.66 220.0 1
Solute carrier family 2, facilitated glucose transporter member 2
CHEMBL5873
 IC50 4.74 4.74 18400.0 1
Solute carrier family 2, facilitated glucose transporter member 3
CHEMBL5215
 IC50 4.22 4.22 59500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 48.33 mL.min-1.kg-1 Rattus norvegicus
CL 75.0 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 = 6.0 nM 8.22 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 = 220.0 nM 6.66 Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucos... 27552707
Solute carrier family 2, facilitated glucose transporter member 2 IC50 = 18400.0 nM 4.74 Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructo... 27552707
Solute carrier family 2, facilitated glucose transporter member 3 IC50 = 59500.0 nM 4.22 Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as re... 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
27552707 10.1002/cmdc.201600276 Unchecked 1

Data from ChEMBL 36 via Core Engine