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Compound Detail

CHEMBL209367

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COc1cc(C(=O)c2c(N)sc(C)c2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209367
Phase Preclinical
Structure Type MOL
InChI Key RDDMRWCITPGHLV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.20
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO4S
MW 321.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.1 6.1 790.0 1
L1210
CHEMBL386
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 790.0 nM 6.1 Antiproliferative activity against human K562 cell line 16789746
L1210 IC50 = 3900.0 nM 5.41 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