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Compound Detail

CHEMBL5937081

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Nc1cc(SCc2cn(C3CCCCC3)nc2C(F)(F)F)c2nn[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5937081
Phase Preclinical
Structure Type MOL
InChI Key IPNBCQZAENLZCO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.95
ALogP
7
HBA
2
HBD
98.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18F3N7S
MW 397.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 130.0 nM 6.89 MPO Chlorination (APF) Assay : MPO chlorination activity was measured in 100 mM ... -

Data from ChEMBL 36 via Core Engine