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Compound Detail

CHEMBL1830219

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COc1cc(/C(=N\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830219
Phase Preclinical
Structure Type MOL
InChI Key DYMMGCVPVWRVOU-RELWKKBWSA-N
8
Targets
9
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.15
ALogP
7
HBA
0
HBD
76.7
PSA (Ų)
0.47
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 C20H17N3O3S
MW 379.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.95

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI/ADR-RES
CHEMBL613829
 IC50 7.85 7.85 14.0 1
PPC-1
CHEMBL1626502
 IC50 7.7 7.7 20.0 1
LNCaP
CHEMBL612518
 IC50 7.64 7.64 23.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.57 7.395 27.0 2
PC-3
CHEMBL390
 IC50 7.57 7.57 27.0 1
A-375
CHEMBL613859
 IC50 7.55 7.55 28.0 1
OVCAR-8
CHEMBL612555
 IC50 7.47 7.47 34.0 1
DU-145
CHEMBL613508
 IC50 7.38 7.38 42.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI/ADR-RES IC50 = 14.0 nM 7.85 Anticancer activity against P-gp overexpressing human NCI/ADR-RES cells after 96... 21557538
PPC-1 IC50 = 20.0 nM 7.7 Anticancer activity against human PPC1 cells after 96 hrs by SRB assay 21557538
LNCaP IC50 = 23.0 nM 7.64 Anticancer activity against human LNCAP cells after 96 hrs by SRB assay 21557538
NON-PROTEIN TARGET IC50 = 27.0 nM 7.57 Anticancer activity against human WM164 cells after 96 hrs by SRB assay 21557538
PC-3 IC50 = 27.0 nM 7.57 Anticancer activity against human PC3 cells after 96 hrs by SRB assay 21557538
A-375 IC50 = 28.0 nM 7.55 Anticancer activity against human A375 cells after 96 hrs by SRB assay 21557538
OVCAR-8 IC50 = 34.0 nM 7.47 Anticancer activity against human OVCAR8 cells after 96 hrs by SRB assay 21557538
DU-145 IC50 = 42.0 nM 7.38 Anticancer activity against human DU145 cells after 96 hrs by SRB assay 21557538
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 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 NON-PROTEIN TARGET 2
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 NCI/ADR-RES 1
21557538 10.1021/jm2003427 Unchecked 1
21557538 10.1021/jm2003427 Liver microsomes 1

Data from ChEMBL 36 via Core Engine