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Compound Detail

CHEMBL4636577

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Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(S(C)(=O)=O)cc1

Basic Information

ChEMBL ID CHEMBL4636577
Phase Preclinical
Structure Type MOL
InChI Key KHQBQZAYKBKWTN-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
4.92
ALogP
3
HBA
1
HBD
53.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O2S
MW 396.56
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.91

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement factor B
CHEMBL5731
IC50 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement factor B IC50 = 1.3 nM 8.89 Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified c... -

Literature References

PubMed DOI Target Context # Activities
32073845 10.1021/acs.jmedchem.9b01870 Complement factor B 1

Data from ChEMBL 36 via Core Engine