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Compound Detail

CHEMBL4067028

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CN1C(=O)CCC1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067028
Phase Preclinical
Structure Type MOL
InChI Key OOXAVDPIQSUYJW-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
4.11
ALogP
6
HBA
1
HBD
105.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O4S
MW 462.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

EC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 9.1 8.6325 0.8 4
Hexokinase-4
CHEMBL3882
 EC50 9.05 7.92 0.9 4

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.kg-1 Rattus norvegicus
F 30.0 % Rattus norvegicus
Fu 0.087 - Homo sapiens
Fu 0.072 - Mus musculus
MRT 2.85 hr Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 0.8 nM 9.1 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 0.9 nM 9.05 Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... 28284804
Hexokinase-4 EC50 = 2.4 nM 8.62 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 3.7 nM 8.43 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 4.2 nM 8.38 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 7.5 nM 8.12 Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... 28284804
Hexokinase-4 EC50 = 33.0 nM 7.48 Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... 28284804
Hexokinase-4 EC50 = 93.0 nM 7.03 Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... 28284804

Literature References

PubMed DOI Target Context # Activities
28284804 10.1016/j.bmcl.2016.10.085 Hexokinase-4 12
28284804 10.1016/j.bmcl.2016.10.085 Rattus norvegicus 7
28284804 10.1016/j.bmcl.2016.10.085 Plasma 6
28284804 10.1016/j.bmcl.2016.10.085 Mus musculus 3
28284804 10.1016/j.bmcl.2016.10.085 No relevant target 2
28284804 10.1016/j.bmcl.2016.10.085 Liver 2
28284804 10.1016/j.bmcl.2016.10.085 ADMET 2

Data from ChEMBL 36 via Core Engine