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Compound Detail

CHEMBL4632794

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COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OC)C[C@H]1c1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4632794
Phase Preclinical
Structure Type MOL
InChI Key MNWOIQKVANULGE-RXVVDRJESA-N
2
Targets
5
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.54
ALogP
4
HBA
2
HBD
74.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O4
MW 408.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.13

Activity Summary

IC50 5 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement factor B
CHEMBL5731
 IC50 10.7 8.23 0.0 4
Complement factor B
CHEMBL4630808
 IC50 6.82 6.82 150.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3145.45 ng.hr.mL-1 Mus musculus
CL 14.3 mL.min-1.kg-1 Mus musculus
F 37.0 % Mus musculus
MRT 1.4 hr Mus musculus
T1/2 2.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement factor B IC50 = 0.02 nM 10.7 Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified c... -
Complement factor B IC50 = 18.0 nM 7.75 Inhibition of human serine protease factor B by TR-FRET based competition bindin... 32073845
Complement factor B IC50 = 19.0 nM 7.72 Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified c... -
Complement factor B IC50 = 150.0 nM 6.82 Inhibition of serine protease factor B in 50% mouse serum assessed as reduction ... 32073845
Complement factor B IC50 = 180.0 nM 6.75 Inhibition of serine protease factor B in 50% human whole blood assessed as redu... 32073845

Literature References

PubMed DOI Target Context # Activities
32073845 10.1021/acs.jmedchem.9b01870 ADMET 6
32073845 10.1021/acs.jmedchem.9b01870 Complement factor B 3
32073845 10.1021/acs.jmedchem.9b01870 Mus musculus 2

Data from ChEMBL 36 via Core Engine