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Compound Detail

CHEMBL1582403

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CCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1

Basic Information

ChEMBL ID CHEMBL1582403
Phase Preclinical
Structure Type MOL
InChI Key BQLBXGYOYZGYER-LRVNMVSOSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.19
ALogP
7
HBA
1
HBD
95.2
PSA (Ų)
0.61
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 C17H14N4O3S2
MW 386.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.12

Activity Summary

EC50 2 meas. best 5.36
IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-binding protein pos-1
CHEMBL1293304
EC50 5.36 5.36 4357.0 1
Zinc finger protein mex-5
CHEMBL1293319
EC50 5.16 5.16 6851.0 1
Estrogen receptor
CHEMBL206
IC50 4.68 4.68 21012.5 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine