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Compound Detail

CHEMBL271508

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CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271508
Phase Preclinical
Structure Type MOL
InChI Key PZFMTXASWYONCB-UWVGGRQHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
-0.23
ALogP
6
HBA
6
HBD
176.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H25N7O3S
MW 383.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XI
CHEMBL2820
 IC50 6.3 6.3 500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XI IC50 = 502.0 nM 6.3 Inhibition of F11a 16524727
Coagulation factor XI IC50 = 500.0 nM 6.3 Inhibition of human factor 11a 18053726

Literature References

PubMed DOI Target Context # Activities
16524727 10.1016/j.bmcl.2006.02.052 Coagulation factor XI 1
18053726 10.1016/j.bmc.2007.11.015 Coagulation factor XI 1

Data from ChEMBL 36 via Core Engine