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Compound Detail

CHEMBL5399747

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C/C(=C\c1ccccc1)C1C2=C(Sc3[nH]c(=O)sc31)C(=O)c1cccc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399747
Phase Preclinical
Structure Type MOL
InChI Key HIFDIWPGHGXHDR-ZHACJKMWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
4.77
ALogP
6
HBA
2
HBD
87.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15NO4S2
MW 433.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.17

Activity Summary

IC50 5 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.2
CHEMBL614484
 IC50 4.51 4.51 30830.0 1
K562
CHEMBL385
 IC50 4.48 4.48 33000.0 1
HCT-116
CHEMBL394
 IC50 4.39 4.39 40630.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41690.0 1
KB 3-1
CHEMBL614590
 IC50 4.32 4.32 47530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.2 IC50 = 30830.0 nM 4.51 Cytotoxicity against mouse J774.2 cells assessed as cell growth inhibition incub... 37001390
K562 IC50 = 33000.0 nM 4.48 Cytotoxicity against human K562 cells assessed as cell growth inhibition incubat... 37001390
HCT-116 IC50 = 40630.0 nM 4.39 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 37001390
Unchecked IC50 = 41690.0 nM 4.38 Cytotoxicity against human HCT116-p53-null cells assessed as cell growth inhibit... 37001390
KB 3-1 IC50 = 47530.0 nM 4.32 Cytotoxicity against human KB 3-1 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