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Compound Detail

CHEMBL3985021

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CN1C(c2ccc(OC(F)(F)F)cc2)c2ccc3cccnc3c2NS1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3985021
Phase Preclinical
Structure Type MOL
InChI Key VQIHIKQTSWPXMI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.82
ALogP
4
HBA
1
HBD
71.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14F3N3O3S
MW 409.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ferroportin
CHEMBL3392948
 IC50 5.94 5.94 1150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ferroportin IC50 = 1150.0 nM 5.94 Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ... -

Data from ChEMBL 36 via Core Engine