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Compound Detail

CHEMBL4797275

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COC(=O)C1CN(Cc2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797275
Phase Preclinical
Structure Type MOL
InChI Key CTISXCFBVIWYKE-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

529.5
MW (Da)
4.16
ALogP
5
HBA
0
HBD
66.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25BrN2O4S
MW 529.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

EC50 1 meas. best 5.85
Ki 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.85 5.85 1400.0 1
Falcilysin
CHEMBL4295876
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1400.0 nM 5.85 Parasiticidal activity against Plasmodium falciparum 3D7 33227414
Falcilysin Ki = 4000.0 nM 5.4 Inhibition of Plasmodium falciparum FLN 33227414

Literature References

PubMed DOI Target Context # Activities
33227414 10.1016/j.bmcl.2020.127683 Falcilysin 1
33227414 10.1016/j.bmcl.2020.127683 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine