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Compound Detail

CHEMBL5414253

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CN(C)c1ccc(C2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2cccc(O)c2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414253
Phase Preclinical
Structure Type MOL
InChI Key OFBNRFQOWQICFQ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.78
ALogP
7
HBA
2
HBD
90.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N2O4S2
MW 436.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.19

Activity Summary

IC50 5 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.21 5.21 6150.0 1
KB 3-1
CHEMBL614590
 IC50 5.14 5.14 7210.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8830.0 1
K562
CHEMBL385
 IC50 4.64 4.64 22900.0 1
J774.2
CHEMBL614484
 IC50 4.57 4.57 26890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 6150.0 nM 5.21 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 37001390
KB 3-1 IC50 = 7210.0 nM 5.14 Cytotoxicity against human KB 3-1 cells assessed as cell growth inhibition incub... 37001390
Unchecked IC50 = 8830.0 nM 5.05 Cytotoxicity against human HCT116-p53-null cells assessed as cell growth inhibit... 37001390
K562 IC50 = 22900.0 nM 4.64 Cytotoxicity against human K562 cells assessed as cell growth inhibition incubat... 37001390
J774.2 IC50 = 26890.0 nM 4.57 Cytotoxicity against mouse J774.2 cells assessed as cell growth inhibition incub... 37001390

Literature References

PubMed DOI Target Context # Activities
37001390 10.1016/j.ejmech.2023.115304 HCT-116 1
37001390 10.1016/j.ejmech.2023.115304 Unchecked 1
37001390 10.1016/j.ejmech.2023.115304 MCF7 1
37001390 10.1016/j.ejmech.2023.115304 KB 3-1 1
37001390 10.1016/j.ejmech.2023.115304 K562 1
37001390 10.1016/j.ejmech.2023.115304 J774.2 1
37001390 10.1016/j.ejmech.2023.115304 NIH3T3 1
37001390 10.1016/j.ejmech.2023.115304 HaCaT 1
37001390 10.1016/j.ejmech.2023.115304 Salmon testes DNA 1

Data from ChEMBL 36 via Core Engine