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Compound Detail

CHEMBL1530780

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O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)Nc1ccccc1Sc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1530780
Phase Preclinical
Structure Type MOL
InChI Key CRTFGGJCMNRZKX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

535.4
MW (Da)
4.06
ALogP
6
HBA
2
HBD
101.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19BrN2O5S2
MW 535.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.99

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 IC50 5.08 5.08 8422.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 IC50 = 8422.0 nM 5.08 PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo... -

Data from ChEMBL 36 via Core Engine