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Compound Detail

CHEMBL5407624

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O=C1C2=C(C(=O)c3c(O)cccc31)C(c1ccco1)c1sc(=O)[nH]c1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5407624
Phase Preclinical
Structure Type MOL
InChI Key UGWNCWOKVYKUFR-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.31
ALogP
7
HBA
2
HBD
100.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H9NO5S2
MW 383.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.10

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.22 6.22 600.0 1
KB 3-1
CHEMBL614590
 IC50 6.12 6.12 750.0 1
Unchecked
CHEMBL612545
 IC50 5.62 5.0833 2370.0 3
J774.2
CHEMBL614484
 IC50 5.59 5.59 2590.0 1
MCF7
CHEMBL387
 IC50 5.51 5.51 3080.0 1
K562
CHEMBL385
 IC50 5.22 5.22 5980.0 1
NIH3T3
CHEMBL614822
 IC50 5.22 5.22 6070.0 1
HaCaT
CHEMBL614392
 IC50 4.43 4.43 37160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 600.0 nM 6.22 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 37001390
KB 3-1 IC50 = 750.0 nM 6.12 Cytotoxicity against human KB 3-1 cells assessed as cell growth inhibition incub... 37001390
Unchecked IC50 = 2370.0 nM 5.62 Cytotoxicity against human HCT116-p53-null cells assessed as cell growth inhibit... 37001390
J774.2 IC50 = 2590.0 nM 5.59 Cytotoxicity against mouse J774.2 cells assessed as cell growth inhibition incub... 37001390
MCF7 IC50 = 3080.0 nM 5.51 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 37001390
K562 IC50 = 5980.0 nM 5.22 Cytotoxicity against human K562 cells assessed as cell growth inhibition incubat... 37001390
NIH3T3 IC50 = 6070.0 nM 5.22 Cytotoxicity against mouse NIH3T3 cells assessed as cell growth inhibition incub... 37001390
Unchecked IC50 = 8240.0 nM 5.08 Antileukemic activity against human CLL cell assessed as cell growth inhibition ... 37001390
Unchecked IC50 = 28180.0 nM 4.55 Antileukemic activity against human CLL cell assessed as cell growth inhibition ... 37001390
HaCaT IC50 = 37160.0 nM 4.43 Cytotoxicity against human HaCaT cells assessed as cell growth inhibition incuba... 37001390

Literature References

PubMed DOI Target Context # Activities
37001390 10.1016/j.ejmech.2023.115304 CCRF-CEM 19
37001390 10.1016/j.ejmech.2023.115304 ADMET 15
37001390 10.1016/j.ejmech.2023.115304 MDA-MB-231 13
37001390 10.1016/j.ejmech.2023.115304 KB 3-1 9
37001390 10.1016/j.ejmech.2023.115304 NCI-H322M 4
37001390 10.1016/j.ejmech.2023.115304 HCT-116 4
37001390 10.1016/j.ejmech.2023.115304 MCF7 4
37001390 10.1016/j.ejmech.2023.115304 Unchecked 4
37001390 10.1016/j.ejmech.2023.115304 K562 4
37001390 10.1016/j.ejmech.2023.115304 DU-145 4
37001390 10.1016/j.ejmech.2023.115304 SK-MEL-5 4
37001390 10.1016/j.ejmech.2023.115304 M14 4
37001390 10.1016/j.ejmech.2023.115304 Malme-3M 4
37001390 10.1016/j.ejmech.2023.115304 BT-549 4
37001390 10.1016/j.ejmech.2023.115304 HL-60 3
37001390 10.1016/j.ejmech.2023.115304 RPMI-8226 3
37001390 10.1016/j.ejmech.2023.115304 SR 3
37001390 10.1016/j.ejmech.2023.115304 A549 3
37001390 10.1016/j.ejmech.2023.115304 EKVX 3
37001390 10.1016/j.ejmech.2023.115304 NCI-H460 3

Data from ChEMBL 36 via Core Engine