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Compound Detail

CHEMBL5594087

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CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594087
Phase Preclinical
Structure Type MOL
InChI Key KPJVSWMSLFZHBU-NLHRSOKXSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

3739.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C163H249N51O49S
MW 3739.16

Activity Summary

Kd 6 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C5a anaphylatoxin chemotactic receptor 1
CHEMBL2373
 Kd 6.98 6.94 105.0 2
C5a anaphylatoxin chemotactic receptor 2
CHEMBL4523478
 Kd 6.69 6.605 203.0 2
Complement C5
CHEMBL2364163
 Kd 6.09 6.06 820.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C5a anaphylatoxin chemotactic receptor 1 Kd = 105.0 nM 6.98 Binding affinity to N-terminal peptide SR5 of C5aR1 (1 to 28 residues)(unknown o... 39051153
C5a anaphylatoxin chemotactic receptor 1 Kd = 126.0 nM 6.9 Binding affinity to N-terminal peptide SR3 of C5aR1 (1 to 28 residues)(unknown o... 39051153
C5a anaphylatoxin chemotactic receptor 2 Kd = 203.0 nM 6.69 Binding affinity to N-terminal peptide SR12 of C5aR2 (6 to 32 residues)(unknown ... 39051153
C5a anaphylatoxin chemotactic receptor 2 Kd = 299.0 nM 6.52 Binding affinity to N-terminal peptide SR13 of C5aR2 (14 to 32 residues)(unknown... 39051153
Complement C5 Kd = 820.0 nM 6.09 Binding affinity to C5a (unknown origin) assessed as dissociation constant by fl... 39051153
Complement C5 Kd = 940.0 nM 6.03 Binding affinity to C5a (unknown origin) assessed as dissociation constant incub... 39051153

Literature References

PubMed DOI Target Context # Activities
39051153 10.1021/acs.jmedchem.4c00961 Complement C5 6
39051153 10.1021/acs.jmedchem.4c00961 C5a anaphylatoxin chemotactic receptor 1 2
39051153 10.1021/acs.jmedchem.4c00961 C5a anaphylatoxin chemotactic receptor 2 2
39051153 10.1021/acs.jmedchem.4c00961 HEK293 1
39051153 10.1021/acs.jmedchem.4c00961 HeLa 1
39051153 10.1021/acs.jmedchem.4c00961 Erythrocyte 1

Data from ChEMBL 36 via Core Engine