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Compound Detail

CHEMBL310081

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COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310081
Phase Preclinical
Structure Type MOL
InChI Key CRFQJHNXTNBRQR-ZDUSSCGKSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
-1.61
ALogP
7
HBA
4
HBD
183.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O7
MW 433.42
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.65

Activity Summary

IC50 11 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 9.31 7.8825 0.5 4
Homo sapiens
CHEMBL372
 IC50 7.54 7.514 29.0 5
Cavia porcellus
CHEMBL369
 IC50 7.37 7.37 43.0 1
Unchecked
CHEMBL612545
 IC50 7.34 7.34 46.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 IC50 = 0.49 nM 9.31 Ability to inhibit binding of biotin-labeled human fibrinogen to immobilized fib... 9484499
Homo sapiens IC50 = 29.0 nM 7.54 In vitro effect on PAF induced human platelet aggregation 11448226
Integrin alpha-IIb/beta-3 IC50 = 30.0 nM 7.52 Concentration required to inhibit adenosine diphosphate (ADP) induced aggregatio... 9484499
Homo sapiens IC50 = 31.0 nM 7.51 In vitro effect on ADP induced platelet aggregation in human platelet rich plasm... 11448226
Homo sapiens IC50 = 31.0 nM 7.51 In vitro effect on ADP induced human platelet aggregation 11448226
Homo sapiens IC50 = 31.0 nM 7.51 In vitro effect on collagen induced human platelet aggregation 11448226
Homo sapiens IC50 = 32.0 nM 7.5 In vitro effect on TRAP induced human platelet aggregation 11448226
Integrin alpha-IIb/beta-3 IC50 = 38.0 nM 7.42 Inhibition of alpha IIb beta-3 integrin mediated platelet aggregation 10999999
Cavia porcellus IC50 = 43.0 nM 7.37 In vitro effect on ADP induced platelet aggregation in guinea pig platelet rich ... 11448226
Unchecked IC50 = 46.0 nM 7.34 In vitro effect on ADP induced platelet aggregation in monkey platelet rich plas... 11448226
Integrin alpha-IIb/beta-3 IC50 = 53.0 nM 7.28 Concentration required to inhibit adenosine diphosphate (ADP) induced aggregatio... 9484499

Literature References

PubMed DOI Target Context # Activities
11448226 10.1021/jm0004345 Homo sapiens 5
9484499 10.1021/jm970235u Integrin alpha-IIb/beta-3 3
10999999 10.1021/jm000022w Integrin alpha-IIb/beta-3 3
11448226 10.1021/jm0004345 Unchecked 1
11448226 10.1021/jm0004345 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine