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Compound Detail

CHEMBL2397989

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COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OC(=O)C(C)(C)C3=C(C)C(=O)C=C(C)C3=O)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397989
Phase Preclinical
Structure Type MOL
InChI Key CUMZBQIKLHDMAB-VAWYXSNFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

599.7
MW (Da)
4.48
ALogP
10
HBA
1
HBD
143.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33NO10S
MW 599.66
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.05

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.1 8.1 8.0 1
DU-145
CHEMBL613508
 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 = 8.0 nM 8.1 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 23750455
DU-145 IC50 = 9.0 nM 8.05 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 23750455

Literature References

PubMed DOI Target Context # Activities
23750455 10.1021/jm400575x K562 2
23750455 10.1021/jm400575x DU-145 2

Data from ChEMBL 36 via Core Engine