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Compound Detail

CHEMBL2332025

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COC(=O)c1sc2cc(OC)ccc2c1Nc1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2332025
Phase Preclinical
Structure Type MOL
InChI Key NLNGAPHYPPKMFG-UHFFFAOYSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.47
ALogP
8
HBA
1
HBD
75.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO6S
MW 403.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.84

Activity Summary

IC50 14 meas. best 9.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 9.55 9.55 0.3 1
LoVo
CHEMBL614721
 IC50 9.52 9.52 0.3 1
HL-60
CHEMBL383
 IC50 9.4 9.4 0.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.4 8.572 0.4 5
MCF7
CHEMBL387
 IC50 9.15 9.15 0.7 1
HT-29
CHEMBL384
 IC50 9.05 9.05 0.9 1
Jurkat
CHEMBL397
 IC50 8.77 8.77 1.7 1
CCRF-CEM
CHEMBL382
 IC50 8.49 8.49 3.2 1
A549
CHEMBL392
 IC50 8.07 8.07 8.5 1
Unchecked
CHEMBL612545
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.28 nM 9.55 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 23445496
LoVo IC50 = 0.3 nM 9.52 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 23445496
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Cytotoxicity against human LoVo/DX cells after 72 hrs by MTT assay 23445496
HL-60 IC50 = 0.4 nM 9.4 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23445496
MCF7 IC50 = 0.7 nM 9.15 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 23445496
HT-29 IC50 = 0.9 nM 9.05 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 23445496
NON-PROTEIN TARGET IC50 = 1.3 nM 8.89 Cytotoxicity against human CEM/VBL100 cells after 72 hrs by MTT assay 23445496
Jurkat IC50 = 1.7 nM 8.77 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay 23445496
NON-PROTEIN TARGET IC50 = 2.1 nM 8.68 Cytotoxicity against mouse BNL 1ME A.7R.1 cells 23445496
CCRF-CEM IC50 = 3.2 nM 8.49 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 23445496
A549 IC50 = 8.5 nM 8.07 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 23445496
NON-PROTEIN TARGET IC50 = 10.3 nM 7.99 Cytotoxicity against human SEM cells after 72 hrs by MTT assay 23445496
NON-PROTEIN TARGET IC50 = 12.6 nM 7.9 Cytotoxicity against human A549-T12 cells after 72 hrs by MTT assay 23445496
Unchecked IC50 = 880.0 nM 6.06 Inhibition of bovine brain tubulin polymerization after 20 mins by turbidimetric... 23445496

Literature References

PubMed DOI Target Context # Activities
23445496 10.1021/jm400043d HeLa 23
23445496 10.1021/jm400043d NON-PROTEIN TARGET 6
23445496 10.1021/jm400043d HT-29 5
23445496 10.1021/jm400043d Jurkat 5
23445496 10.1021/jm400043d A549 3
23445496 10.1021/jm400043d Unchecked 3
23445496 10.1021/jm400043d ADMET 2
23445496 10.1021/jm400043d MCF7 2
23445496 10.1021/jm400043d HL-60 2
23445496 10.1021/jm400043d PBL 2
23445496 10.1021/jm400043d CCRF-CEM 2
23445496 10.1021/jm400043d LoVo 2
23445496 10.1021/jm400043d Mus musculus 1

Data from ChEMBL 36 via Core Engine