Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL265628

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265628
Phase Preclinical
Structure Type BOTH
InChI Key NNRFRJQMBSBXGO-CIUDSAMLSA-N
6
Targets
33
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
-4.79
ALogP
8
HBA
10
HBD
270.1
PSA (Ų)
0.07
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H27N7O8
MW 433.42
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.46

Activity Summary

IC50 33 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 6.75 4.7755 180.0 20
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 5.66 5.66 2200.0 1
Integrin alpha-2/beta-3
CHEMBL2111461
 IC50 4.89 4.89 13000.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.29 30000.0 2
Platelet
CHEMBL4296519
 IC50 4.51 4.51 31000.0 2
Homo sapiens
CHEMBL372
 IC50 4.3 4.1 50000.0 3

Pharmacokinetic Data

Parameter Value Units Species
Ka 9.7 M-1 -
Ka 6.1 M-1 -
Ka 5.4 M-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 IC50 = 180.0 nM 6.75 Ability to inhibit binding of biotin-labeled human fibrinogen to immobilized fib... 9484499
Integrin alpha-5/beta-1 IC50 = 2200.0 nM 5.66 Inhibition of fibronectin (GST-3Fn8-11) binding to recombinant soluble mini inte... 12699755
Integrin alpha-IIb/beta-3 IC50 = 3500.0 nM 5.46 Inhibition of HUVEC adhesion to fibrinogen-coated plates 9651154
Integrin alpha-IIb/beta-3 IC50 = 5100.0 nM 5.29 Antagonist activity at GP2b/3a receptor (unknown origin) assessed as inhibition ... 26298494
Integrin alpha-IIb/beta-3 IC50 = 7900.0 nM 5.1 Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor. 7837237
Integrin alpha-IIb/beta-3 IC50 = 9600.0 nM 5.02 Inhibition of 125I-fibrinogen binding to alpha IIb beta-3 integrin as inhibition... -
Integrin alpha-IIb/beta-3 IC50 = 13000.0 nM 4.89 Inhibition of arachidonic acid-induced platelet aggregation 7837237
Integrin alpha-IIb/beta-3 IC50 = 13000.0 nM 4.89 Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assess... 20598885
Integrin alpha-2/beta-3 IC50 = 13000.0 nM 4.89 Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets 21852128
Integrin alpha-IIb/beta-3 IC50 = 13000.0 nM 4.89 Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor ... 23757209
Integrin alpha-IIb/beta-3 IC50 = 14500.0 nM 4.84 Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA -
Integrin alpha-IIb/beta-3 IC50 = 16400.0 nM 4.79 Inhibition of collagen-induced platelet aggregation 7837237
Integrin alpha-IIb/beta-3 IC50 = 22700.0 nM 4.64 Inhibition of HUVEC adhesion to fibrinogen-coated plates 9651154
Integrin alpha-IIb/beta-3 IC50 = 26000.0 nM 4.58 Inhibition of fibrinogen binding to glycoprotein alpha IIb beta-3 integrin of ac... -
Integrin alpha-IIb/beta-3 IC50 = 26000.0 nM 4.58 Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets -
Integrin alpha-IIb/beta-3 IC50 = 26000.0 nM 4.58 In vitro inhibition of ADP-mediated human gel filtered platelet aggregation. 1469694
Unchecked IC50 = 30000.0 nM 4.52 In vitro inhibition of thrombin-induced platelet aggregation. 7837237
Integrin alpha-IIb/beta-3 IC50 = 31000.0 nM 4.51 Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich p... 20598885
Platelet IC50 = 31000.0 nM 4.51 Inhibition of ADP-induced platelet aggregation in human platelet rich plasma by ... 21852128
Platelet IC50 = 31000.0 nM 4.51 Inhibition of ADP-induced human platelet aggregation in platelet-rich plasma by ... 23757209

Literature References

PubMed DOI Target Context # Activities
17571867 10.1021/jm070242a Mus musculus 14
11262082 10.1021/jm000295r ADMET 6
11844677 10.1016/s0960-894x(01)00809-5 Oryctolagus cuniculus 6
18325772 10.1016/j.bmc.2008.01.022 Blood 6
16797986 10.1016/j.bmcl.2006.06.024 Oryctolagus cuniculus 6
14592509 10.1016/j.bmcl.2003.08.041 Oryctolagus cuniculus 6
9651154 10.1021/jm9801096 Integrin alpha-IIb/beta-3 4
7837237 10.1021/jm00001a008 Integrin alpha-IIb/beta-3 3
9484499 10.1021/jm970235u Integrin alpha-IIb/beta-3 3
1447740 10.1021/jm00101a017 Unchecked 3
18325772 10.1016/j.bmc.2008.01.022 Aorta 3
14592509 10.1016/j.bmcl.2003.08.041 Rattus norvegicus 3
20598885 10.1016/j.bmcl.2010.06.051 Integrin alpha-IIb/beta-3 2
11844677 10.1016/s0960-894x(01)00809-5 Rattus norvegicus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
16797986 10.1016/j.bmcl.2006.06.024 Rattus norvegicus 2
- 10.1016/S0960-894X(96)00494-5 Homo sapiens 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18325772 10.1016/j.bmc.2008.01.022 Rattus norvegicus 2
- 10.1016/S0960-894X(96)00246-6 Integrin alpha-IIb/beta-3 2

Data from ChEMBL 36 via Core Engine