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Compound Detail

CHEMBL1369986

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O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1369986
Phase Preclinical
Structure Type MOL
InChI Key FSWQSDZHQHOWBC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.06
ALogP
5
HBA
1
HBD
65.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN4O2S
MW 440.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.09

Activity Summary

EC50 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.24 7.21 57.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 57.0 nM 7.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Confirmation at Dose of ... -
Unchecked EC50 = 66.0 nM 7.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -

Data from ChEMBL 36 via Core Engine