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Compound Detail

CHEMBL3668007

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Cc1ccccc1COc1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3668007
Phase Preclinical
Structure Type MOL
InChI Key DJDXWWYJQLFGPO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
3.98
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClN2O5S
MW 442.88
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.07 7.07 85.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 85.0 nM 7.07 FLIPR Calcium Assay: Antagonizing effect of compounds for human GnRHR1 was evalu... -

Data from ChEMBL 36 via Core Engine