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Compound Detail

CHEMBL210549

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COc1cc(C(=O)c2cc(-c3ccc(OC)c(OC)c3OC)sc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210549
Phase Preclinical
Structure Type MOL
InChI Key FAKXVQRWWXYOJK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
4.28
ALogP
9
HBA
1
HBD
98.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO7S
MW 459.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.96 5.96 1100.0 1
L1210
CHEMBL386
 IC50 5.78 5.78 1650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human K562 cell line 16789746
L1210 IC50 = 1650.0 nM 5.78 Antiproliferative activity against mouse L1210 cell line 16789746

Literature References

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

Data from ChEMBL 36 via Core Engine