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Compound Detail

CHEMBL254784

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Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254784
Phase Preclinical
Structure Type MOL
InChI Key ZLEDMBUPNMQBLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
1.68
ALogP
6
HBA
5
HBD
148.9
PSA (Ų)
0.16
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F3N7O2
MW 449.44
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.92 8.92 1.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.kg-1 Canis lupus familiaris
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2800.0 nM Canis lupus familiaris
Cmax 250.0 nM Rattus norvegicus
F 45.0 % Canis lupus familiaris
F 2.0 % Rattus norvegicus
T1/2 2.5 hr Canis lupus familiaris
T1/2 3.6 hr Canis lupus familiaris
T1/2 2.5 hr Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 1.2 nM 8.92 Binding affinity to human thrombin 18420408

Literature References

PubMed DOI Target Context # Activities
18420408 10.1016/j.bmcl.2008.03.087 Canis familiaris 6
18420408 10.1016/j.bmcl.2008.03.087 Rattus norvegicus 6
18420408 10.1016/j.bmcl.2008.03.087 Plasma 5
18420408 10.1016/j.bmcl.2008.03.087 ADMET 2
18420408 10.1016/j.bmcl.2008.03.087 Prothrombin 1
18420408 10.1016/j.bmcl.2008.03.087 Unchecked 1
18420408 10.1016/j.bmcl.2008.03.087 Liver microsomes 1

Data from ChEMBL 36 via Core Engine