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Compound Detail

CHEMBL2163635

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COc1cc(C(=O)c2c[nH]c(-c3csc4ccccc34)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163635
Phase Preclinical
Structure Type MOL
InChI Key XWGWODDUGBFEMX-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
4.55
ALogP
6
HBA
1
HBD
73.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O4S
MW 394.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.55

Activity Summary

IC50 6 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.68 7.68 20.8 1
LNCaP
CHEMBL612518
 IC50 7.54 7.54 29.1 1
A-375
CHEMBL613859
 IC50 7.39 7.39 41.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.34 7.175 45.7 2
DU-145
CHEMBL613508
 IC50 7.29 7.29 51.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 20.8 nM 7.68 Antiproliferative activity against human PC3 cells after 48 hrs by SRB assay 22783954
LNCaP IC50 = 29.1 nM 7.54 Antiproliferative activity against human LNCAP cells after 48 hrs by SRB assay 22783954
A-375 IC50 = 41.0 nM 7.39 Antiproliferative activity against human A375 cells after 48 hrs by SRB assay 22783954
NON-PROTEIN TARGET IC50 = 45.7 nM 7.34 Antiproliferative activity against human WM164 cells after 48 hrs by SRB assay 22783954
DU-145 IC50 = 51.2 nM 7.29 Antiproliferative activity against human DU145 cells after 48 hrs by SRB assay 22783954
NON-PROTEIN TARGET IC50 = 98.6 nM 7.01 Antiproliferative activity against human paclitaxel-resistant PC3-TxR cells afte... 22783954

Literature References

PubMed DOI Target Context # Activities
22783954 10.1021/jm300564b Unchecked 3
22783954 10.1021/jm300564b PC-3 2
22783954 10.1021/jm300564b NON-PROTEIN TARGET 2
22783954 10.1021/jm300564b DU-145 1
22783954 10.1021/jm300564b LNCaP 1
22783954 10.1021/jm300564b A-375 1

Data from ChEMBL 36 via Core Engine