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Compound Detail

CHEMBL145896

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N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145896
Phase Preclinical
Structure Type MOL
InChI Key YQQRSYVPRXZCOF-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
0.49
ALogP
5
HBA
5
HBD
157.5
PSA (Ų)
0.19
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N6O4S
MW 474.59
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 2900.0 nM 5.54 In vitro inhibitory activity against hydrolysis of human alpha thrombin 11738570

Literature References

PubMed DOI Target Context # Activities
11738570 10.1016/s0960-894x(01)00667-9 Prothrombin 1

Data from ChEMBL 36 via Core Engine