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Compound Detail

CHEMBL5219728

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NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219728
Phase Preclinical
Structure Type MOL
InChI Key CNXBYALMVOPTMF-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.9
MW (Da)
2.24
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClFN5O3
MW 457.89
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.83

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement factor D
CHEMBL2176771
 IC50 6.8 6.8 160.0 1
Erythrocyte
CHEMBL4296518
 IC50 6.72 6.72 190.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3410.0 ng.hr.mL-1 Rattus norvegicus
AUC 257.0 ng.hr.mL-1 Rattus norvegicus
Cmax 14728.43 nM Rattus norvegicus
Cmax 151.35 nM Rattus norvegicus
T1/2 4.96 hr Rattus norvegicus
T1/2 3.68 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement factor D IC50 = 160.0 nM 6.8 Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as subs... 36272185
Erythrocyte IC50 = 190.0 nM 6.72 Hemolytic activity against rabbit erythrocytes incubated for 30 mins in presence... 36272185

Literature References

PubMed DOI Target Context # Activities
36272185 10.1016/j.bmc.2022.117034 ADMET 8
36272185 10.1016/j.bmc.2022.117034 Complement factor D 1
36272185 10.1016/j.bmc.2022.117034 Erythrocyte 1

Data from ChEMBL 36 via Core Engine