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Compound Detail

CHEMBL4644994

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Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644994
Phase Preclinical
Structure Type MOL
InChI Key OTSLYLLOBTYVLP-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
5.21
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.67
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O2
MW 362.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.48

Activity Summary

IC50 9 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement factor B
CHEMBL5731
 IC50 10.3 7.3586 0.1 7
Complement factor B
CHEMBL4630808
 IC50 5.64 5.64 2280.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6198.24 ng.hr.mL-1 Mus musculus
CL 3.4 mL.min-1.g-1 Mus musculus
CL 54.1 mL.min-1.g-1 Homo sapiens
CL 6.8 mL.min-1.kg-1 Mus musculus
Cmax 5410.0 nM Mus musculus
F 47.0 % Mus musculus
MRT 2.3 hr Mus musculus
T1/2 4.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement factor B IC50 = 0.05 nM 10.3 Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified c... -
Complement factor B IC50 = 15.0 nM 7.82 Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified c... -
Complement factor B IC50 = 33.0 nM 7.48 Inhibition of human serine protease factor B by TR-FRET based competition bindin... 32073845
Complement factor B IC50 = 47.0 nM 7.33 Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified c... -
Complement factor B IC50 = 62.0 nM 7.21 Inhibition of human serine protease factor B by TR-FRET based competition bindin... 32073845
Complement factor B IC50 = 250.0 nM 6.6 Inhibition of serine protease factor B in 50% human whole blood assessed as redu... 32073845
Complement factor B IC50 = 2280.0 nM 5.64 Inhibition of serine protease factor B in 50% mouse serum assessed as reduction ... 32073845
Complement factor B IC50 = 17000.0 nM 4.77 Inhibition of human serine protease factor B by TR-FRET based competition bindin... 32073845

Literature References

PubMed DOI Target Context # Activities
32073845 10.1021/acs.jmedchem.9b01870 ADMET 11
32073845 10.1021/acs.jmedchem.9b01870 Complement factor B 5
32073845 10.1021/acs.jmedchem.9b01870 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32073845 10.1021/acs.jmedchem.9b01870 Alpha-1A adrenergic receptor 1
32073845 10.1021/acs.jmedchem.9b01870 Alpha-2C adrenergic receptor 1
32073845 10.1021/acs.jmedchem.9b01870 No relevant target 1

Data from ChEMBL 36 via Core Engine