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Compound Detail

CHEMBL3683753

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NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3683753
Phase Preclinical
Structure Type MOL
InChI Key CWZUTHDJLNZLCM-DFBGVHRSSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

483.3
MW (Da)
1.92
ALogP
6
HBA
2
HBD
123.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19BrN6O3
MW 483.33
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.31

Activity Summary

IC50 7 meas. best 8.3
EC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement factor D
CHEMBL2176771
 IC50 8.3 8.1325 5.0 4
Unchecked
CHEMBL612545
 IC50 8.3 8.13 5.0 2
Cynomolgus monkey
CHEMBL613847
 EC50 7.42 7.42 38.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement factor D IC50 = 5.0 nM 8.3 Inhibition of recombinant human complement factor D catalytic domain using Z-Lys... 28621538
Unchecked IC50 = 5.0 nM 8.3 Inhibition of recombinant cynomolgus monkey complement factor D catalytic domain... 28621538
Complement factor D IC50 = 6.0 nM 8.22 Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as subs... 36272185
Complement factor D IC50 = 9.0 nM 8.05 In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified us... -
Complement factor D IC50 = 11.0 nM 7.96 Inhibition of complement factor D in human whole blood assessed as decrease in z... 28621538
Unchecked IC50 = 11.0 nM 7.96 Inhibition of complement factor D cynomolgus monkey whole blood decrease in zymo... 28621538
Cynomolgus monkey EC50 = 38.0 nM 7.42 In vivo inhibition of complement factor D in cynomolgus monkey assessed as decre... 28621538
Cytochrome P450 3A4 IC50 = 17000.0 nM 4.77 Inhibition of CYP3A4 (unknown origin) 28621538

Literature References

PubMed DOI Target Context # Activities
28621538 10.1021/acs.jmedchem.7b00425 Unchecked 4
28621538 10.1021/acs.jmedchem.7b00425 Mus musculus 3
28621538 10.1021/acs.jmedchem.7b00425 ADMET 3
28621538 10.1021/acs.jmedchem.7b00425 Cynomolgus monkey 3
28621538 10.1021/acs.jmedchem.7b00425 Complement factor D 2
28621538 10.1021/acs.jmedchem.7b00425 Plasma 2
28621538 10.1021/acs.jmedchem.7b00425 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28621538 10.1021/acs.jmedchem.7b00425 Salmonella typhimurium 1
28621538 10.1021/acs.jmedchem.7b00425 Cytochrome P450 3A4 1
28621538 10.1021/acs.jmedchem.7b00425 Cytochrome P450 2D6 1
28621538 10.1021/acs.jmedchem.7b00425 Lymphocyte 1
28621538 10.1021/acs.jmedchem.7b00425 Cytochrome P450 2C9 1
28621538 10.1021/acs.jmedchem.7b00425 No relevant target 1
36272185 10.1016/j.bmc.2022.117034 Complement factor D 1

Data from ChEMBL 36 via Core Engine