Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1830231

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)c2csc(-c3ccc4[nH]ccc4c3)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830231
Phase Preclinical
Structure Type MOL
InChI Key AXJOZZUCODVBKN-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
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 -0.67

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI/ADR-RES
CHEMBL613829
 IC50 8.4 8.4 4.0 1
PC-3
CHEMBL390
 IC50 8.15 8.15 7.0 1
PPC-1
CHEMBL1626502
 IC50 8.1 8.1 8.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.1 8.1 8.0 1
A-375
CHEMBL613859
 IC50 8.1 8.1 8.0 1
LNCaP
CHEMBL612518
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.1 1
OVCAR-8
CHEMBL612555
 IC50 8.0 8.0 10.0 1
DU-145
CHEMBL613508
 IC50 7.89 7.89 13.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI/ADR-RES IC50 = 4.0 nM 8.4 Anticancer activity against P-gp overexpressing human NCI/ADR-RES cells after 96... 21557538
PC-3 IC50 = 7.0 nM 8.15 Anticancer activity against human PC3 cells after 96 hrs by SRB assay 21557538
PPC-1 IC50 = 8.0 nM 8.1 Anticancer activity against human PPC1 cells after 96 hrs by SRB assay 21557538
A-375 IC50 = 8.0 nM 8.1 Anticancer activity against human A375 cells after 96 hrs by SRB assay 21557538
Epidermal growth factor receptor IC50 = 8.0 nM 8.1 Inhibition of EGFR (unknown origin) 31926469
LNCaP IC50 = 10.0 nM 8.0 Anticancer activity against human LNCAP cells after 96 hrs by SRB assay 21557538
OVCAR-8 IC50 = 10.0 nM 8.0 Anticancer activity against human OVCAR8 cells after 96 hrs by SRB assay 21557538
Unchecked IC50 = 10.1 nM 8.0 Inhibition of bovine brain tubulin polymerization after 20 mins by spectrophotom... 21557538
DU-145 IC50 = 13.0 nM 7.89 Anticancer activity against human DU145 cells after 96 hrs by SRB assay 21557538
NON-PROTEIN TARGET IC50 = 25.0 nM 7.6 Anticancer activity against mouse B16-F1 cells after 96 hrs by SRB assay 21557538

Literature References

PubMed DOI Target Context # Activities
21557538 10.1021/jm2003427 OVCAR-8 2
21557538 10.1021/jm2003427 PPC-1 1
21557538 10.1021/jm2003427 LNCaP 1
21557538 10.1021/jm2003427 PC-3 1
21557538 10.1021/jm2003427 DU-145 1
21557538 10.1021/jm2003427 A-375 1
21557538 10.1021/jm2003427 NON-PROTEIN TARGET 1
21557538 10.1021/jm2003427 NCI/ADR-RES 1
21557538 10.1021/jm2003427 Unchecked 1
21557538 10.1021/jm2003427 No relevant target 1
31926469 10.1016/j.ejmech.2019.112016 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine