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Compound Detail

CHEMBL3578022

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COc1cc(O)c2c(=[Se])c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3578022
Phase Preclinical
Structure Type MOL
InChI Key UJELBPZPKPZGEC-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18O6Se
MW 421.31

Activity Summary

IC50 11 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2008
CHEMBL612818
 IC50 5.68 5.68 2090.0 1
A-375
CHEMBL613859
 IC50 5.66 5.66 2210.0 1
HCT-15
CHEMBL612263
 IC50 5.65 5.65 2230.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.64 5.5767 2290.0 3
MCF7
CHEMBL387
 IC50 5.51 5.51 3080.0 1
A-431
CHEMBL614069
 IC50 5.51 5.465 3110.0 2
HEK293
CHEMBL614818
 IC50 4.76 4.76 17340.0 1
No relevant target
CHEMBL2362975
 IC50 4.13 4.13 74000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
2008 IC50 = 2090.0 nM 5.68 Cytotoxicity against human 2008 cells assessed as cell growth inhibition after 7... 25906385
A-375 IC50 = 2210.0 nM 5.66 Cytotoxicity against human A375 cells assessed as cell growth inhibition after 7... 25906385
HCT-15 IC50 = 2230.0 nM 5.65 Cytotoxicity against human HCT15 cells assessed as cell growth inhibition after ... 25906385
NON-PROTEIN TARGET IC50 = 2290.0 nM 5.64 Cytotoxicity against human C13 cells assessed as cell growth inhibition after 72... 25906385
NON-PROTEIN TARGET IC50 = 2420.0 nM 5.62 Cytotoxicity against human BxPC3 cells assessed as cell growth inhibition after ... 25906385
A-431 IC50 = 3110.0 nM 5.51 Cytotoxicity against human A431 cells assessed as cell growth inhibition after 7... 25906385
MCF7 IC50 = 3080.0 nM 5.51 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 7... 25906385
NON-PROTEIN TARGET IC50 = 3350.0 nM 5.47 Cytotoxicity against human MCF7/ADR cells assessed as cell growth inhibition aft... 25906385
A-431 IC50 = 3780.0 nM 5.42 Cytotoxicity against cisplatin-resistant human A431 cells assessed as cell growt... 25906385
HEK293 IC50 = 17340.0 nM 4.76 Cytotoxicity against HEK293 cells assessed as cell growth inhibition after 72 hr... 25906385
No relevant target IC50 = 74000.0 nM 4.13 Antioxidant activity assessed as DPPH radical scavenging activity after 1 hr 25906385

Literature References

PubMed DOI Target Context # Activities
25906385 10.1021/acs.jmedchem.5b00230 HEK293 8
25906385 10.1021/acs.jmedchem.5b00230 MCF7 8
25906385 10.1021/acs.jmedchem.5b00230 A-431 3
25906385 10.1021/acs.jmedchem.5b00230 NON-PROTEIN TARGET 3
25906385 10.1021/acs.jmedchem.5b00230 No relevant target 3
25906385 10.1021/acs.jmedchem.5b00230 NCI/ADR-RES 2
25906385 10.1021/acs.jmedchem.5b00230 Thioredoxin reductase 2
25906385 10.1021/acs.jmedchem.5b00230 2008 1
25906385 10.1021/acs.jmedchem.5b00230 C13 1
25906385 10.1021/acs.jmedchem.5b00230 Glutathione reductase, mitochondrial 1
25906385 10.1021/acs.jmedchem.5b00230 Unchecked 1
25906385 10.1021/acs.jmedchem.5b00230 A-375 1
25906385 10.1021/acs.jmedchem.5b00230 HCT-15 1

Data from ChEMBL 36 via Core Engine