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Compound Detail

CHEMBL25437

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N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25437
Phase Preclinical
Structure Type MOL
InChI Key AFLYNEOQVCMCBV-JDFRZJQESA-N
3
Targets
8
Activities
2
Assay Types
7
PK Parameters
14
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
1.75
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.79
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 C18H25F2N3O3S
MW 401.48
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.60

Activity Summary

IC50 6 meas. best 7.06
Ki 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.06 7.06 88.0 3
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 5.06 5.06 8800.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 4.46 4.46 35000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 53.0 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.kg-1 Canis lupus familiaris
F 36.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 100.0 % Canis lupus familiaris
T1/2 1.8 hr Rattus norvegicus
T1/2 6.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 88.0 nM 7.06 Inhibitory activity against dipeptidylpeptidase IV. 14684294
Dipeptidyl peptidase 4 IC50 = 88.0 nM 7.06 Inhibitory activity against human Dipeptidylpeptidase IV 14980678
Dipeptidyl peptidase 4 IC50 = 88.0 nM 7.06 Inhibition of DPP4 19217790
Dipeptidyl peptidase 2 IC50 = 8800.0 nM 5.06 Inhibitory activity against quiescent cell prolyl peptidase (QPP). 14684294
Dipeptidyl peptidase 2 IC50 = 8800.0 nM 5.06 Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzym... 14980678
Dipeptidyl peptidase 2 IC50 = 8800.0 nM 5.06 Inhibition of QPP 19217790
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 35000.0 nM 4.46 Binding affinity for Potassium channel HERG Kv11.1 14684294
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 35000.0 nM 4.46 Binding affinity towards human ERG potassium ion channel was determined 14980678

Literature References

PubMed DOI Target Context # Activities
14684294 10.1016/j.bmcl.2003.10.016 Rattus norvegicus 3
14684294 10.1016/j.bmcl.2003.10.016 Canis familiaris 3
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 4 1
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 2 1
14684294 10.1016/j.bmcl.2003.10.016 Voltage-gated inwardly rectifying potassium channel KCNH2 1
14684294 10.1016/j.bmcl.2003.10.016 Mus musculus 1
14980678 10.1016/j.bmcl.2003.12.040 Dipeptidyl peptidase 4 1
14980678 10.1016/j.bmcl.2003.12.040 Dipeptidyl peptidase 2 1
14980678 10.1016/j.bmcl.2003.12.040 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19217790 10.1016/j.bmc.2009.01.061 Dipeptidyl peptidase 4 1
19217790 10.1016/j.bmc.2009.01.061 Dipeptidyl peptidase 2 1
19217790 10.1016/j.bmc.2009.01.061 Unchecked 1
19217790 10.1016/j.bmc.2009.01.061 Canis familiaris 1
19217790 10.1016/j.bmc.2009.01.061 Mus musculus 1

Data from ChEMBL 36 via Core Engine