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Compound Detail

CHEMBL4777451

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COc1cc(N(Cc2ccc(Cl)cc2)C(=O)CSc2nc3ccccc3s2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777451
Phase Preclinical
Structure Type MOL
InChI Key PWPGPAIWSAAIKV-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

515.1
MW (Da)
6.30
ALogP
7
HBA
0
HBD
60.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClN2O4S2
MW 515.06
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.77

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
32682200 10.1016/j.ejmech.2020.112618 MGC-803 1
32682200 10.1016/j.ejmech.2020.112618 HCT-116 1
32682200 10.1016/j.ejmech.2020.112618 PC-3 1

Data from ChEMBL 36 via Core Engine