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Compound Detail

CHEMBL32960

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O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32960
Phase Preclinical
Structure Type MOL
InChI Key YAAYYZAARZCUQN-UHFFFAOYSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
1.24
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N3O4
MW 359.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

IC50 10 meas. best 7.6
Kd 5 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 Kd 7.89 6.866 13.0 5
Integrin alpha-2/beta-3
CHEMBL2111461
 IC50 7.6 7.6 25.0 1
Homo sapiens
CHEMBL372
 IC50 7.6 7.58 25.0 3
Platelet
CHEMBL4296519
 IC50 7.6 7.6 25.0 1
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 7.57 6.58 27.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 Kd = 13.0 nM 7.89 Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integri... 10987423
Homo sapiens IC50 = 25.0 nM 7.6 Compound was evaluated for inhibition of ex vivo ADP mediated platelet aggregati... -
Integrin alpha-2/beta-3 IC50 = 25.0 nM 7.6 Antagonist activity at integrin alpha2beta3-mediated aggregation in ADP-stimulat... 21852128
Platelet IC50 = 25.0 nM 7.6 Inhibition of ADP-induced platelet aggregation in human platelet rich plasma by ... 21852128
Homo sapiens IC50 = 27.0 nM 7.57 In vitro inhibition of ADP-induced human platelet aggregation. -
Integrin alpha-IIb/beta-3 IC50 = 27.0 nM 7.57 Inhibition of aggregation of human gel-filtered platelets measured by light tran... 10987423
Integrin alpha-IIb/beta-3 IC50 = 27.0 nM 7.57 The compound was tested in vivo for the inhibition of aggregation of human gel-f... 10395482
Homo sapiens IC50 = 27.0 nM 7.57 Inhibition of human gel filtered platelet aggregation stimulated by ADP (10 mM) -
Integrin alpha-IIb/beta-3 Kd = 100.0 nM 7.0 Binding affinity against alpha IIb beta-3 integrin in the presence of L-736622. -
Integrin alpha-IIb/beta-3 Kd = 120.0 nM 6.92 Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry u... 10987423
Integrin alpha-IIb/beta-3 Kd = 550.0 nM 6.26 Equilibrium dissociation constant was measured from displacement of L-762,745 fr... 10395482
Integrin alpha-IIb/beta-3 Kd = 550.0 nM 6.26 Dissociation constant for alpha IIb beta-3 integrin rested platelets 10999999
Integrin alpha-IIb/beta-3 IC50 = 25000.0 nM 4.6 Inhibition of 10 uM ADP-induced human gel filtered platelet aggregation with 0.1... -

Literature References

PubMed DOI Target Context # Activities
10987423 10.1016/s0960-894x(00)00385-1 Integrin alpha-IIb/beta-3 4
10999999 10.1021/jm000022w Integrin alpha-IIb/beta-3 4
10395482 10.1021/jm980722p Integrin alpha-IIb/beta-3 3
- 10.1016/0960-894X(96)00473-8 Integrin alpha-IIb/beta-3 2
- 10.1016/S0960-894X(01)80380-2 Integrin alpha-IIb/beta-3 2
- 10.1016/S0960-894X(01)80380-2 Canis familiaris 2
- 10.1016/0960-894X(96)00473-8 Homo sapiens 1
- 10.1016/S0960-894X(01)80381-4 Integrin alpha-IIb/beta-3 1
- 10.1016/S0960-894X(96)00511-2 Homo sapiens 1
- 10.1016/0960-894X(96)00242-9 Homo sapiens 1
- 10.1016/0960-894X(96)00242-9 Integrin alpha-IIb/beta-3 1
- 10.1016/S0960-894X(01)80380-2 Unchecked 1
- 10.1016/S0960-894X(01)80380-2 Integrin alpha-5/beta-1 1
21852128 10.1016/j.bmcl.2011.07.063 Integrin alpha-2/beta-3 1
21852128 10.1016/j.bmcl.2011.07.063 Platelet 1

Data from ChEMBL 36 via Core Engine