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Compound Detail

CHEMBL230034

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N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230034
Phase Preclinical
Structure Type MOL
InChI Key KQTJPESSNDKYIC-SFHVURJKSA-N
1
Targets
6
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
2.91
ALogP
4
HBA
5
HBD
141.4
PSA (Ų)
0.19
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O4
MW 434.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.18

Activity Summary

IC50 5 meas. best 7.3
EC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C3a anaphylatoxin chemotactic receptor
CHEMBL4761
 IC50 7.3 6.642 50.1 5
C3a anaphylatoxin chemotactic receptor
CHEMBL4761
 EC50 6.8 6.8 158.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 4.0 mL.min-1.g-1 Rattus norvegicus
F 1.0 % Rattus norvegicus
F 1.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C3a anaphylatoxin chemotactic receptor IC50 = 50.12 nM 7.3 Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method 25259874
C3a anaphylatoxin chemotactic receptor IC50 = 55.0 nM 7.26 Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method 25259874
C3a anaphylatoxin chemotactic receptor IC50 = 63.1 nM 7.2 Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay 17467987
C3a anaphylatoxin chemotactic receptor EC50 = 158.49 nM 6.8 Antagonist activity at C3aR 17467987
C3a anaphylatoxin chemotactic receptor IC50 = 1800.0 nM 5.75 Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced ... 25259874
C3a anaphylatoxin chemotactic receptor IC50 = 1995.26 nM 5.7 Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced ... 25259874

Literature References

PubMed DOI Target Context # Activities
25259874 10.1021/jm500956p C3a anaphylatoxin chemotactic receptor 4
17467987 10.1016/j.bmcl.2007.04.022 C3a anaphylatoxin chemotactic receptor 2
17467987 10.1016/j.bmcl.2007.04.022 Rattus norvegicus 2
17467987 10.1016/j.bmcl.2007.04.022 Mus musculus 2
17467987 10.1016/j.bmcl.2007.04.022 Hepatocyte 1
17467987 10.1016/j.bmcl.2007.04.022 Liver microsomes 1
17467987 10.1016/j.bmcl.2007.04.022 Cytochrome P450 3A4 1
17467987 10.1016/j.bmcl.2007.04.022 Cytochrome P450 2D6 1
17467987 10.1016/j.bmcl.2007.04.022 Caco-2 1

Data from ChEMBL 36 via Core Engine