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Compound Detail

CHEMBL48371

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C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48371
Phase Preclinical
Structure Type MOL
InChI Key SFFMYDBKYYBJRY-HIFRSBDPSA-N
4
Targets
19
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
0.98
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.60
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 C18H31N3O4
MW 353.46
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.19

Activity Summary

IC50 14 meas. best 7.64
Kd 5 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 Kd 8.35 7.06 4.5 5
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 7.64 7.57 23.0 2
Homo sapiens
CHEMBL372
 IC50 7.5 5.9775 32.0 8
Canis familiaris
CHEMBL373
 IC50 4.4 4.395 40000.0 2
Unchecked
CHEMBL612545
 IC50 4.4 4.39 40000.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 16.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 Kd = 4.5 nM 8.35 Dissociation constant for alpha IIb beta-3 integrin activated platelets 10999999
Integrin alpha-IIb/beta-3 Kd = 4.5 nM 8.35 Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integri... 10987423
Integrin alpha-IIb/beta-3 IC50 = 23.0 nM 7.64 Inhibition of alpha IIb beta-3 integrin mediated platelet aggregation 10999999
Integrin alpha-IIb/beta-3 IC50 = 32.0 nM 7.5 Inhibition of aggregation of human gel-filtered platelets measured by light tran... 10987423
Homo sapiens IC50 = 32.0 nM 7.5 Concentration required to inhibit the rate of platelet aggregation by 50% was de... 7650686
Homo sapiens IC50 = 32.0 nM 7.5 Concentration required to inhibit platelet aggregation by 50% 7650686
Homo sapiens IC50 = 32.0 nM 7.5 In vitro inhibition of human gel-filtered platelets 8917647
Homo sapiens IC50 = 32.0 nM 7.5 Inhibition of aggregation of human gel-filtered platelets was measured by light ... 9191954
Integrin alpha-IIb/beta-3 Kd = 600.0 nM 6.22 Displacement of L-736,622 from purified resting Fibrinogen Receptor 9191954
Integrin alpha-IIb/beta-3 Kd = 650.0 nM 6.19 Dissociation constant for alpha IIb beta-3 integrin rested platelets 10999999
Integrin alpha-IIb/beta-3 Kd = 640.0 nM 6.19 Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry u... 10987423
Homo sapiens IC50 = 23000.0 nM 4.64 In vitro concentration required to inhibit the rate of human platelet aggregatio... 7650686
Homo sapiens IC50 = 27000.0 nM 4.57 In vitro concentration required to inhibit the rate of human platelet aggregatio... 7650686
Homo sapiens IC50 = 36000.0 nM 4.44 In vitro concentration required to inhibit the rate of human platelet aggregatio... 7650686
Unchecked IC50 = 40000.0 nM 4.4 In vitro concentration required to inhibit the rate of chimp platelet aggregatio... 7650686
Canis familiaris IC50 = 40000.0 nM 4.4 In vitro concentration required to inhibit the rate of dog platelet aggregation ... 7650686
Canis familiaris IC50 = 41000.0 nM 4.39 In vitro concentration required to inhibit the rate of dog platelet aggregation ... 7650686
Unchecked IC50 = 42000.0 nM 4.38 In vitro concentration required to inhibit the rate of chimp platelet aggregatio... 7650686
Homo sapiens IC50 = 67000.0 nM 4.17 In vitro concentration required to inhibit the rate of human platelet aggregatio... 7650686

Literature References

PubMed DOI Target Context # Activities
7650686 10.1021/jm00017a017 Canis familiaris 50
7650686 10.1021/jm00017a017 Homo sapiens 6
10987423 10.1016/s0960-894x(00)00385-1 Integrin alpha-IIb/beta-3 4
10999999 10.1021/jm000022w Integrin alpha-IIb/beta-3 4
7650686 10.1021/jm00017a017 Unchecked 2
9191954 10.1021/jm9608117 Homo sapiens 2
9191954 10.1021/jm9608117 Integrin alpha-IIb/beta-3 2
7650686 10.1021/jm00017a017 Integrin alpha-IIb/beta-3 1
7650686 10.1021/jm00017a017 Integrin alpha-V/beta-3 1
7650686 10.1021/jm00017a017 Integrin alpha-5/beta-1 1
10999999 10.1021/jm000022w ADMET 1
8917647 10.1021/jm9604787 Homo sapiens 1
9191954 10.1021/jm9608117 Canis familiaris 1

Data from ChEMBL 36 via Core Engine