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Compound Detail

CHEMBL389348

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N=C(N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389348
Phase Preclinical
Structure Type MOL
InChI Key RRKKJYBCPXAJAO-IBGZPJMESA-N
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
1.67
ALogP
4
HBA
5
HBD
137.5
PSA (Ų)
0.20
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O4
MW 412.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.04

Activity Summary

IC50 14 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C3a anaphylatoxin chemotactic receptor
CHEMBL4761
 IC50 8.0 6.6115 10.0 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C3a anaphylatoxin chemotactic receptor IC50 = 10.0 nM 8.0 Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method 25259874
C3a anaphylatoxin chemotactic receptor IC50 = 10.0 nM 8.0 Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method 25259874
C3a anaphylatoxin chemotactic receptor IC50 = 28.0 nM 7.55 Antagonist activity at human C3aR expressed in RBL-2H3 cells assessed as inhibit... 28977749
C3a anaphylatoxin chemotactic receptor IC50 = 125.89 nM 6.9 Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation coun... 20527893
C3a anaphylatoxin chemotactic receptor IC50 = 140.0 nM 6.85 Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation coun... 20527893
C3a anaphylatoxin chemotactic receptor IC50 = 200.0 nM 6.7 Displacement of 125I-C3a from human C3aR expressed in RBL-2H3 cells 28977749
C3a anaphylatoxin chemotactic receptor IC50 = 501.19 nM 6.3 Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay 17467987
C3a anaphylatoxin chemotactic receptor IC50 = 501.19 nM 6.3 Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-ind... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 540.0 nM 6.27 Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-ind... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 1258.93 nM 5.9 Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced ... 25259874
C3a anaphylatoxin chemotactic receptor IC50 = 1300.0 nM 5.89 Antagonist activity at human C3a receptor in human U937 cells assessed as inhibi... 20527893
C3a anaphylatoxin chemotactic receptor IC50 = 1300.0 nM 5.89 Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of... 31910011
C3a anaphylatoxin chemotactic receptor IC50 = 3981.07 nM 5.4 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 7
25259874 10.1021/jm500956p C3a anaphylatoxin chemotactic receptor 6
20527893 10.1021/jm1003705 C3a anaphylatoxin chemotactic receptor 5
28977749 10.1021/acs.jmedchem.7b00882 C3a anaphylatoxin chemotactic receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
17467987 10.1016/j.bmcl.2007.04.022 C3a anaphylatoxin chemotactic receptor 1
20527893 10.1021/jm1003705 C5a anaphylatoxin chemotactic receptor 1 1
- 10.6019/CHEMBL3301361 No relevant target 1
31910011 10.1021/acs.jmedchem.9b00927 Rattus norvegicus 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine