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Compound Detail

CHEMBL4470864

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Cc1cc(C(c2ccccc2)c2ccccc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470864
Phase Preclinical
Structure Type MOL
InChI Key VRUNCHKXLMJQPQ-IBGZPJMESA-N
1
Targets
4
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.68
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 C25H28N4O3S
MW 464.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.26

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C3a anaphylatoxin chemotactic receptor
CHEMBL4761
 IC50 8.7 8.4375 2.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 90.0 ng.hr.mL-1 Rattus norvegicus
AUC 779.0 ng.hr.mL-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 49.51 nM Rattus norvegicus
T1/2 0.75 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Vd 0.7 l Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C3a anaphylatoxin chemotactic receptor IC50 = 2.0 nM 8.7 Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-ind... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 1.995 nM 8.7 Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-ind... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 6.31 nM 8.2 Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 7.0 nM 8.15 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 10
31910011 10.1021/acs.jmedchem.9b00927 ADMET 9
31910011 10.1021/acs.jmedchem.9b00927 C5a anaphylatoxin chemotactic receptor 1 1
31910011 10.1021/acs.jmedchem.9b00927 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine