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Compound Detail

CHEMBL4277939

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CC[C@@H](Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277939
Phase Preclinical
Structure Type MOL
InChI Key ZDHMLADHONAIES-LJQANCHMSA-N
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.52
ALogP
5
HBA
2
HBD
94.7
PSA (Ų)
0.56
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 C22H20F2N2O4
MW 414.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 6.62 6.62 237.0 1
Tissue-type plasminogen activator
CHEMBL1873
 IC50 5.8 5.8 1600.0 1
Plasminogen
CHEMBL1801
 IC50 5.73 5.73 1850.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2200000000.0 ng.hr.mL-1 Rattus norvegicus
CL 8.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 1544364276.92 nM Rattus norvegicus
F 55.0 % Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus
Vd 0.76 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator IC50 = 237.0 nM 6.62 Inhibition of human uPA 30201291
Tissue-type plasminogen activator IC50 = 1600.0 nM 5.8 Inhibition of human tPA 30201291
Plasminogen IC50 = 1850.0 nM 5.73 Inhibition of human plasmin 30201291

Literature References

PubMed DOI Target Context # Activities
30201291 10.1016/j.bmcl.2018.09.001 Rattus norvegicus 6
30201291 10.1016/j.bmcl.2018.09.001 Urokinase-type plasminogen activator 1
30201291 10.1016/j.bmcl.2018.09.001 Tissue-type plasminogen activator 1
30201291 10.1016/j.bmcl.2018.09.001 Plasminogen 1

Data from ChEMBL 36 via Core Engine