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Compound Detail

CHEMBL103342

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O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103342
Phase Preclinical
Structure Type MOL
InChI Key WTMZVIILZZXXFO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

501.9
MW (Da)
1.79
ALogP
10
HBA
2
HBD
132.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClF2N9O2
MW 501.89
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.30

Activity Summary

Ki 2 meas. best 10.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 10.48 10.48 0.0 1
Coagulation factor X
CHEMBL244
 Ki 8.0 8.0 10.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 1310.0 nM Canis lupus familiaris
T1/2 2.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.033 nM 10.48 Inhibitory potency against human thrombin 15163182
Coagulation factor X Ki = 10.0 nM 8.0 Inhibitory potency of compound against human Coagulation factor Xa 15163182

Literature References

PubMed DOI Target Context # Activities
15163182 10.1021/jm030303e Canis familiaris 2
15163182 10.1021/jm030303e Prothrombin 1
15163182 10.1021/jm030303e NON-PROTEIN TARGET 1
15163182 10.1021/jm030303e Coagulation factor X 1

Data from ChEMBL 36 via Core Engine