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Compound Detail

CHEMBL4576800

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N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4576800
Phase Preclinical
Structure Type MOL
InChI Key XYFDAJRUBYOTRD-SFHVURJKSA-N
1
Targets
4
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
3.37
ALogP
4
HBA
5
HBD
128.3
PSA (Ų)
0.18
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O3S
MW 450.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

IC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C3a anaphylatoxin chemotactic receptor
CHEMBL4761
 IC50 8.4 7.7425 4.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 811.0 ng.hr.mL-1 Rattus norvegicus
AUC 436.0 ng.hr.mL-1 Rattus norvegicus
CL 10.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 201.97 nM Rattus norvegicus
T1/2 0.5333 hr Rattus norvegicus
Tmax 3.5 hr Rattus norvegicus
Vd 0.4 l Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C3a anaphylatoxin chemotactic receptor IC50 = 4.0 nM 8.4 Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-ind... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 3.981 nM 8.4 Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-ind... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 79.43 nM 7.1 Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 85.0 nM 7.07 Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of... 31910011

Literature References

PubMed DOI Target Context # Activities
31910011 10.1021/acs.jmedchem.9b00927 C3a anaphylatoxin chemotactic receptor 11
31910011 10.1021/acs.jmedchem.9b00927 ADMET 9
31910011 10.1021/acs.jmedchem.9b00927 Rattus norvegicus 2
31910011 10.1021/acs.jmedchem.9b00927 C5a anaphylatoxin chemotactic receptor 1 1

Data from ChEMBL 36 via Core Engine