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Compound Detail

CHEMBL211149

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COc1cc(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)sc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211149
Phase Preclinical
Structure Type MOL
InChI Key ZZUSGXQXUQUIAX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.3
MW (Da)
5.56
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Cl2NO4S
MW 438.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.63

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.47 6.47 337.0 1
K562
CHEMBL385
 IC50 6.44 6.44 362.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 337.0 nM 6.47 Antiproliferative activity against mouse L1210 cell line 16789746
K562 IC50 = 362.0 nM 6.44 Antiproliferative activity against human K562 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