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Compound Detail

CHEMBL3976830

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O=S1(=O)Nc2c(cc(Cl)c3cccnc23)-c2cc(NCCN3CCOCC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3976830
Phase Preclinical
Structure Type MOL
InChI Key CFFOXXRGWWIUIJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.9
MW (Da)
3.41
ALogP
6
HBA
2
HBD
83.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN4O3S
MW 444.94
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ferroportin
CHEMBL3392948
 IC50 6.21 6.21 620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ferroportin IC50 = 620.0 nM 6.21 Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ... -

Data from ChEMBL 36 via Core Engine