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Compound Detail

CHEMBL4521116

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Cc1ccc(C)n1-c1cc(C(=O)N/N=C\c2ccc(C(=O)O)s2)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521116
Phase Preclinical
Structure Type MOL
InChI Key SNMZLFPMSJECTI-FBHDLOMBSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
3.32
ALogP
6
HBA
3
HBD
121.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O5S
MW 411.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

EC50 1 meas.
IC50 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myc proto-oncogene protein
CHEMBL1250348
 IC50 6.31 6.31 492.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myc proto-oncogene protein IC50 = 492.0 nM 6.31 Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex fo... -

Data from ChEMBL 36 via Core Engine