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Compound Detail

CHEMBL3937515

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COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3937515
Phase Preclinical
Structure Type MOL
InChI Key HVMRBCNORJDLCW-IBGZPJMESA-N
4
Targets
9
Activities
3
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
1.66
ALogP
8
HBA
2
HBD
136.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22FN5O4S
MW 435.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 5 meas. best 8.7
EC50 2 meas. best 7.82
Ki 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 Ki 9.15 8.835 0.7 2
Beta-secretase 1
CHEMBL4822
 IC50 8.7 8.69 2.0 2
Rattus norvegicus
CHEMBL376
 EC50 7.82 7.82 15.0 1
Rhesus monkey
CHEMBL614875
 EC50 7.64 7.64 23.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.13 5.11 7464.0 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.51 - Homo sapiens
Fu 0.48 - Macaca fascicularis
Fu 0.58 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 Ki = 0.7 nM 9.15 BACE1 HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to det... -
Beta-secretase 1 IC50 = 2.0 nM 8.7 Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human ... 34838652
Beta-secretase 1 IC50 = 2.1 nM 8.68 In Vivo Inhibition of Beta-Secretase: Several animal models, including mouse, ra... -
Beta-secretase 1 Ki = 3.0 nM 8.52 Inhibition of BACE1 (unknown origin) 34838652
Rattus norvegicus EC50 = 15.0 nM 7.82 Antialzheimer activity against in po dosed rat assessed as plasma concentration ... 34838652
Rhesus monkey EC50 = 23.0 nM 7.64 Antialzheimer activity against in po dosed rhesus monkey assessed as plasma conc... 34838652
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7464.0 nM 5.13 Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand b... 34838652
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8100.0 nM 5.09 Inhibition of human ERG expressed in HEK cells by voltage clamp assay 34838652

Literature References

PubMed DOI Target Context # Activities
34838652 10.1016/j.bmcl.2021.128463 ADMET 7
34838652 10.1016/j.bmcl.2021.128463 Beta-secretase 1 2
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 Rattus norvegicus 2
34838652 10.1016/j.bmcl.2021.128463 Rhesus monkey 2

Data from ChEMBL 36 via Core Engine