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Compound Detail

CHEMBL379165

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COc1ccccc1-c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(N)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379165
Phase Preclinical
Structure Type MOL
InChI Key TVDSTOWADXRCKX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.26
ALogP
7
HBA
1
HBD
80.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO5S
MW 399.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.11 8.11 7.8 1
L1210
CHEMBL386
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 7.75 nM 8.11 Antiproliferative activity against human K562 cell line 16789746
L1210 IC50 = 9.0 nM 8.05 Antiproliferative activity against mouse L1210 cell line 16789746

Literature References

PubMed DOI Target Context # Activities
16789746 10.1021/jm060355e L1210 1
16789746 10.1021/jm060355e K562 1

Data from ChEMBL 36 via Core Engine