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Compound Detail

CHEMBL214356

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N=C(N)c1ccc(CNC(=O)C2(NC(=O)CNCC(=O)O)Cc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214356
Phase Preclinical
Structure Type MOL
InChI Key BVPNTCKMLWJKPA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
-0.09
ALogP
5
HBA
6
HBD
157.4
PSA (Ų)
0.24
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 C22H25N5O4
MW 423.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 100000.0 nM 4.0 Inhibition of human thrombin activity 16913694

Literature References

PubMed DOI Target Context # Activities
16913694 10.1021/jm0606950 Prothrombin 1
16913694 10.1021/jm0606950 Vitamin K-dependent protein C 1

Data from ChEMBL 36 via Core Engine