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Compound Detail

CHEMBL24817

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O=C(CNS(=O)(=O)C1CCCCC1)NC(CCNc1ccncc1)C(=O)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24817
Phase Preclinical
Structure Type MOL
InChI Key KMUXFASJKPVMGU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
1.63
ALogP
6
HBA
3
HBD
120.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H35N5O4S
MW 465.62
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.26

Activity Summary

Ki 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 4000.0 nM 5.4 Binding affinity towards human thrombin. 12672230

Literature References

PubMed DOI Target Context # Activities
12672230 10.1021/jm021028j Prothrombin 1

Data from ChEMBL 36 via Core Engine