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Compound Detail

CHEMBL4861295

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COc1ccc(-c2oc3c(CNCc4ccncc4)c(O)ccc3c(=O)c2O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861295
Phase Preclinical
Structure Type MOL
InChI Key YMNBPPKUUPLODN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
3.57
ALogP
8
HBA
3
HBD
114.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O6
MW 434.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-8226
CHEMBL614882
 IC50 4.25 4.25 56650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-8226 IC50 = 56650.0 nM 4.25 Antiproliferative activity against human RPMI-8226 cells assessed as inhibition ... 34644502

Literature References

PubMed DOI Target Context # Activities
34644502 10.1021/acs.jmedchem.1c00087 RPMI-8226 1

Data from ChEMBL 36 via Core Engine