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Compound Detail

CHEMBL4864252

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Cc1nc2c(-c3ccc(F)cc3)cnn2c(NCc2ccccn2)c1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864252
Phase Preclinical
Structure Type MOL
InChI Key QTTHGYGOJDKHJV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.25
ALogP
7
HBA
1
HBD
89.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18FN5O2S
MW 411.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.11

Activity Summary

EC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.15 6.15 704.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.76 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 704.0 nM 6.15 Anti wolbachia activity against Wolbachia infected in Aedes albopictus C6/36 ass... 34527179

Literature References

PubMed DOI Target Context # Activities
34527179 10.1021/acsmedchemlett.1c00216 ADMET 3
34527179 10.1021/acsmedchemlett.1c00216 No relevant target 2
34527179 10.1021/acsmedchemlett.1c00216 Unchecked 2

Data from ChEMBL 36 via Core Engine