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Compound Detail

CHEMBL290497

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CN(CC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)c1ccc(C(=N)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290497
Phase Preclinical
Structure Type MOL
InChI Key ZCCMELPMDDSRHL-UHFFFAOYSA-N

Known Names

Ro-43-8857
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
1
Known Names

Molecular Properties

443.4
MW (Da)
0.85
ALogP
7
HBA
4
HBD
180.3
PSA (Ų)
0.22
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O8
MW 443.41
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.62

Activity Summary

IC50 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 9.4 8.52 0.4 3
Homo sapiens
CHEMBL372
 IC50 7.29 7.29 51.0 1
Unchecked
CHEMBL612545
 IC50 7.22 7.18 60.0 3
Cavia porcellus
CHEMBL369
 IC50 6.6 6.6 251.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 IC50 = 0.4 nM 9.4 Inhibition of FG binding to alpha IIb beta-3 integrin 8759635
Integrin alpha-IIb/beta-3 IC50 = 1.0 nM 9.0 Inhibition of fibrinogen binding to platelet glycoprotein alpha IIb beta-3 integ... 9873384
Homo sapiens IC50 = 51.0 nM 7.29 Inhibition of platelet aggregation in human platelet rich plasma(h-PRP) induced ... 8759635
Unchecked IC50 = 60.0 nM 7.22 Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... 1447740
Unchecked IC50 = 70.0 nM 7.16 Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... 1447740
Unchecked IC50 = 70.0 nM 7.16 Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... 1447740
Integrin alpha-IIb/beta-3 IC50 = 70.0 nM 7.16 Inhibition of platelet aggregation 10999999
Cavia porcellus IC50 = 251.19 nM 6.6 Compound was tested for inhibition of ADP induced platelet aggregation in guinea... 9873384

Literature References

PubMed DOI Target Context # Activities
1447740 10.1021/jm00101a017 Unchecked 3
8759635 10.1021/jm9509298 Homo sapiens 2
1447740 10.1021/jm00101a017 Integrin alpha-IIb/beta-3 1
1447740 10.1021/jm00101a017 Integrin alpha-V/beta-3 1
8759635 10.1021/jm9509298 Integrin alpha-IIb/beta-3 1
9873384 10.1016/s0960-894x(98)00257-1 Integrin alpha-IIb/beta-3 1
9873384 10.1016/s0960-894x(98)00257-1 Cavia porcellus 1
9873384 10.1016/s0960-894x(98)00257-1 Homo sapiens 1
10999999 10.1021/jm000022w Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine