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Compound Detail

CHEMBL5198665

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Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198665
Phase Preclinical
Structure Type MOL
InChI Key IWBMTMOXRFICLO-PMACEKPBSA-N
6
Targets
8
Activities
3
Assay Types
7
PK Parameters
17
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
2.28
ALogP
7
HBA
3
HBD
148.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F3N6O3S
MW 480.47
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 4 meas. best 8.52
EC50 2 meas. best 7.7
Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 Ki 9.0 9.0 1.0 1
Beta-secretase 1
CHEMBL4822
 IC50 8.52 8.52 3.0 1
Rhesus monkey
CHEMBL614875
 EC50 7.7 7.7 20.0 1
Rattus norvegicus
CHEMBL376
 EC50 6.89 6.89 130.0 1
Cathepsin D
CHEMBL2581
 Ki 5.23 5.23 5885.0 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 5.15 5.15 7059.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.36 4.34 44000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
CL 7.0 mL.min-1.kg-1 Macaca mulatta
CL 6.0 mL.min-1.kg-1 Macaca fascicularis
CL 6.0 mL.min-1.kg-1 Homo sapiens
Fu 0.5 - Homo sapiens
Fu 0.38 - Macaca fascicularis
Fu 0.47 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 Ki = 1.0 nM 9.0 Inhibition of BACE1 (unknown origin) 34838652
Beta-secretase 1 IC50 = 3.0 nM 8.52 Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human ... 34838652
Rhesus monkey EC50 = 20.0 nM 7.7 Antialzheimer activity against in po dosed rhesus monkey assessed as plasma conc... 34838652
Rattus norvegicus EC50 = 130.0 nM 6.89 Antialzheimer activity against in po dosed rat assessed as plasma concentration ... 34838652
Cathepsin D Ki = 5885.0 nM 5.23 Inhibition of human cathepsin D 34838652
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 7059.0 nM 5.15 Inhibition of CAV1.2 (unknown origin) 34838652
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 44000.0 nM 4.36 Inhibition of human ERG expressed in HEK cells by voltage clamp assay 34838652
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 48150.0 nM 4.32 Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand b... 34838652

Literature References

PubMed DOI Target Context # Activities
34838652 10.1016/j.bmcl.2021.128463 ADMET 12
34838652 10.1016/j.bmcl.2021.128463 Rattus norvegicus 3
34838652 10.1016/j.bmcl.2021.128463 Cytochrome P450 3A4 3
34838652 10.1016/j.bmcl.2021.128463 No relevant target 2
34838652 10.1016/j.bmcl.2021.128463 Voltage-gated inwardly rectifying potassium channel KCNH2 2
34838652 10.1016/j.bmcl.2021.128463 Rhesus monkey 2
34838652 10.1016/j.bmcl.2021.128463 Beta-secretase 1 2
34838652 10.1016/j.bmcl.2021.128463 Sodium channel protein type 2 subunit alpha 1
34838652 10.1016/j.bmcl.2021.128463 Voltage-dependent L-type calcium channel subunit alpha-1C 1
34838652 10.1016/j.bmcl.2021.128463 Nuclear receptor subfamily 1 group I member 2 1
34838652 10.1016/j.bmcl.2021.128463 Cytochrome P450 2C8 1
34838652 10.1016/j.bmcl.2021.128463 Cytochrome P450 2C9 1
34838652 10.1016/j.bmcl.2021.128463 Cytochrome P450 2D6 1
34838652 10.1016/j.bmcl.2021.128463 Renin 1
34838652 10.1016/j.bmcl.2021.128463 Unchecked 1
34838652 10.1016/j.bmcl.2021.128463 Cathepsin E 1
34838652 10.1016/j.bmcl.2021.128463 Cathepsin D 1

Data from ChEMBL 36 via Core Engine