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Compound Detail

CHEMBL303561

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N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303561
Phase Preclinical
Structure Type BOTH
InChI Key ARNGIGOPGOEJCH-KKUMJFAQSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

493.5
MW (Da)
-2.54
ALogP
7
HBA
9
HBD
249.8
PSA (Ų)
0.07
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N7O7
MW 493.52
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 0.23

Activity Summary

IC50 11 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 7.51 5.3325 31.0 4
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 5.39 5.39 4100.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.6067 19000.0 3
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 IC50 = 31.0 nM 7.51 Inhibition of Fibrinogen receptor 1597855
Integrin alpha-V/beta-3 IC50 = 4100.0 nM 5.39 Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by E... 24949551
Integrin alpha-IIb/beta-3 IC50 = 9000.0 nM 5.05 Inhibition of Fibrinogen receptor binding 1479591
Unchecked IC50 = 19000.0 nM 4.72 Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... 1447740
Unchecked IC50 = 21000.0 nM 4.68 Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... 1447740
Unchecked IC50 = 38000.0 nM 4.42 Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... 1447740
Integrin alpha-IIb/beta-3 IC50 = 40000.0 nM 4.4 Inhibition of platelet aggregation (PRP) 1479591
Integrin alpha-IIb/beta-3 IC50 = 43000.0 nM 4.37 Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma 1597855
Integrin alpha-V/beta-5 IC50 = 92000.0 nM 4.04 Inhibition of vitronectin binding to human alphaVbeta5 integrin after 1 hr by EL... 24949551

Literature References

PubMed DOI Target Context # Activities
17571867 10.1021/jm070242a Mus musculus 14
14592509 10.1016/j.bmcl.2003.08.041 Oryctolagus cuniculus 6
16797986 10.1016/j.bmcl.2006.06.024 Oryctolagus cuniculus 6
14592509 10.1016/j.bmcl.2003.08.041 Rattus norvegicus 3
1447740 10.1021/jm00101a017 Unchecked 3
24949551 10.1021/jm5004478 Integrin alpha-V/beta-3 3
1597855 10.1021/jm00089a014 Integrin alpha-IIb/beta-3 2
1479591 10.1021/jm00104a019 Integrin alpha-IIb/beta-3 2
16797986 10.1016/j.bmcl.2006.06.024 Rattus norvegicus 2
1447740 10.1021/jm00101a017 Integrin alpha-IIb/beta-3 1
1447740 10.1021/jm00101a017 Integrin alpha-V/beta-3 1
19004530 10.1016/j.ejmech.2008.09.036 ADMET 1
24949551 10.1021/jm5004478 Integrin alpha-V/beta-5 1
24949551 10.1021/jm5004478 Integrin alpha-5/beta-1 1
24949551 10.1021/jm5004478 Integrin alpha-IIb/beta-3 1
24949551 10.1021/jm5004478 Unchecked 1

Data from ChEMBL 36 via Core Engine