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Compound Detail

CHEMBL215801

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CC(C)(NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215801
Phase Preclinical
Structure Type MOL
InChI Key RDSGRCHRXZTNOP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
0.69
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 C24H29N5O4
MW 451.53
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin K-dependent protein C
CHEMBL4444
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin K-dependent protein C IC50 = 44000.0 nM 4.36 Inhibition of human aPC 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