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Compound Detail

CHEMBL2313472

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COc1cc(Sc2c(-c3ccncc3)[nH]c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313472
Phase Preclinical
Structure Type MOL
InChI Key SXKCLXVXENOBLF-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.41
ALogP
5
HBA
1
HBD
56.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O3S
MW 392.48
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.39

Activity Summary

IC50 12 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OVCAR-8
CHEMBL612555
 IC50 8.15 8.15 7.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 7.85 7.85 14.0 1
MCF7
CHEMBL387
 IC50 7.8 7.8 16.0 1
HeLa
CHEMBL399
 IC50 7.33 7.33 47.0 1
HCT-15
CHEMBL612263
 IC50 7.33 7.33 47.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.31 7.1933 49.0 3
HCT-116
CHEMBL394
 IC50 7.23 7.23 59.0 1
A549
CHEMBL392
 IC50 7.12 7.12 75.0 1
HT-29
CHEMBL384
 IC50 7.11 7.11 78.0 1
Tubulin
CHEMBL2095182
 IC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-8 IC50 = 7.0 nM 8.15 Cytotoxicity against human OVCAR8 cells assessed as growth inhibition by trypan ... 23214452
NCI/ADR-RES IC50 = 14.0 nM 7.85 Cytotoxicity against human NCI/ADR-RES cells assessed as growth inhibition by tr... 23214452
MCF7 IC50 = 16.0 nM 7.8 Cytotoxicity against human MCF7 cells assessed as growth inhibition by trypan bl... 23214452
HCT-15 IC50 = 47.0 nM 7.33 Cytotoxicity against human HCT15 cells assessed as growth inhibition after 72 hr... 23214452
HeLa IC50 = 47.0 nM 7.33 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... 23214452
NON-PROTEIN TARGET IC50 = 49.0 nM 7.31 Cytotoxicity against human MESSA cells assessed as growth inhibition after 72 hr... 23214452
NON-PROTEIN TARGET IC50 = 53.0 nM 7.28 Cytotoxicity against human MESSA/DX5 cells assessed as growth inhibition after 7... 23214452
HCT-116 IC50 = 59.0 nM 7.23 Cytotoxicity against human HCT116 assessed as growth inhibition after 72 hrs by ... 23214452
A549 IC50 = 75.0 nM 7.12 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... 23214452
HT-29 IC50 = 78.0 nM 7.11 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 48 hr... 23214452
NON-PROTEIN TARGET IC50 = 103.0 nM 6.99 Cytotoxicity against human U87MG cells assessed as cell survival after 24 hrs by... 23214452
Tubulin IC50 = 950.0 nM 6.02 Inhibition of tubulin (unknown origin) polymerization preincubated for 15 mins b... 23214452

Literature References

PubMed DOI Target Context # Activities
23214452 10.1021/jm3013097 HeLa 14
23214452 10.1021/jm3013097 NON-PROTEIN TARGET 6
23214452 10.1021/jm3013097 Unchecked 4
23214452 10.1021/jm3013097 Tubulin 2
23214452 10.1021/jm3013097 Caco-2 2
23214452 10.1021/jm3013097 U-87 MG 2
23214452 10.1021/jm3013097 MCF7 1
23214452 10.1021/jm3013097 HT-29 1
23214452 10.1021/jm3013097 A549 1
23214452 10.1021/jm3013097 HCT-116 1
23214452 10.1021/jm3013097 HCT-15 1
23214452 10.1021/jm3013097 OVCAR-8 1
23214452 10.1021/jm3013097 NCI/ADR-RES 1
23214452 10.1021/jm3013097 Liver microsomes 1
23214452 10.1021/jm3013097 Liver 1
23214452 10.1021/jm3013097 No relevant target 1
23214452 10.1021/jm3013097 Cytochrome P450 1A2 1
23214452 10.1021/jm3013097 Cytochrome P450 2C19 1
23214452 10.1021/jm3013097 Cytochrome P450 2C9 1
23214452 10.1021/jm3013097 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine