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Compound Detail

CHEMBL4097311

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COC(=O)c1ccncc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1

Basic Information

ChEMBL ID CHEMBL4097311
Phase Preclinical
Structure Type MOL
InChI Key QXAZFVUQHLLBDX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
2.48
ALogP
7
HBA
2
HBD
106.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O4S
MW 372.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PRMT5/MEP50 complex
CHEMBL3137261
IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PRMT5/MEP50 complex IC50 = 2400.0 nM 5.62 Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)... 28650658

Literature References

PubMed DOI Target Context # Activities
28650658 10.1021/acs.jmedchem.7b00587 PRMT5/MEP50 complex 1

Data from ChEMBL 36 via Core Engine