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Compound Detail

CHEMBL5190672

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O=C1CC(N2C(=O)/C(=C/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190672
Phase Preclinical
Structure Type MOL
InChI Key AMAKZLJMYPUXMA-MVZMPPLNSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

516.0
MW (Da)
3.96
ALogP
8
HBA
1
HBD
121.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14ClN3O6S2
MW 515.96
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.09

Activity Summary

IC50 9 meas. best 6.0
EC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Breast carcinoma cell
CHEMBL614026
 IC50 6.0 6.0 1000.0 1
Leukemic tumor cell line
CHEMBL614086
 IC50 6.0 6.0 1000.0 1
Colon carcinoma cell
CHEMBL614464
 IC50 6.0 6.0 1000.0 1
Glioblastoma cell line
CHEMBL614503
 IC50 6.0 6.0 1000.0 1
Lung cancer cell line
CHEMBL614790
 IC50 6.0 6.0 1000.0 1
SCC-15
CHEMBL614899
 IC50 5.17 4.96 6720.0 2
SCC-15
CHEMBL614899
 EC50 4.61 4.55 24850.0 2
HaCaT
CHEMBL614392
 IC50 4.13 4.13 73600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukemic tumor cell line IC50 = 1000.0 nM 6.0 Cytotoxicity against human Leukemic tumor cell line assessed as inhibition of ce... 37579525
Breast carcinoma cell IC50 = 1000.0 nM 6.0 Cytotoxicity against human Breast carcinoma cell assessed as inhibition of cell ... 37579525
Unchecked IC50 = 1000.0 nM 6.0 Cytotoxicity against human Cervical carcinoma cell assessed as inhibition of cel... 37579525
Colon carcinoma cell IC50 = 1000.0 nM 6.0 Cytotoxicity against human Colon carcinoma cell assessed as inhibition of cell g... 37579525
Lung cancer cell line IC50 = 1000.0 nM 6.0 Cytotoxicity against human Lung cancer cell line assessed as inhibition of cell ... 37579525
Glioblastoma cell line IC50 = 1000.0 nM 6.0 Cytotoxicity against human Glioblastoma cell line assessed as inhibition of cell... 37579525
SCC-15 IC50 = 6720.0 nM 5.17 Cytotoxicity against human SCC-15 cells assessed as decrease in cellular metabol... 37579525
SCC-15 IC50 = 17690.0 nM 4.75 Cytotoxicity against human SCC-15 cells assessed as decrease in cellular metabol... 37579525
SCC-15 EC50 = 24850.0 nM 4.61 Cytotoxicity against human SCC-15 cells assessed as LDH release incubated for 24... 37579525
SCC-15 EC50 = 32750.0 nM 4.49 Cytotoxicity against human SCC-15 cells assessed as LDH release incubated for 48... 37579525
HaCaT IC50 = 73600.0 nM 4.13 Cytotoxicity against human HaCaT cells assessed reduction in cellular metabolic ... 37579525

Literature References

PubMed DOI Target Context # Activities
37579525 10.1016/j.bmc.2023.117442 SCC-15 20
37579525 10.1016/j.bmc.2023.117442 Unchecked 18
35533562 10.1016/j.ejmech.2022.114422 Jurkat 12
35533562 10.1016/j.ejmech.2022.114422 ADMET 10
35533562 10.1016/j.ejmech.2022.114422 HCT-116 8
35533562 10.1016/j.ejmech.2022.114422 Lymphocyte 6
35533562 10.1016/j.ejmech.2022.114422 Salmon testes DNA 5
35533562 10.1016/j.ejmech.2022.114422 MCF7 4
35533562 10.1016/j.ejmech.2022.114422 U-251 4
35533562 10.1016/j.ejmech.2022.114422 SK-OV-3 4
35533562 10.1016/j.ejmech.2022.114422 A549 4
35533562 10.1016/j.ejmech.2022.114422 UO-31 4
35533562 10.1016/j.ejmech.2022.114422 MDA-MB-231 4
35533562 10.1016/j.ejmech.2022.114422 CAKI-1 4
35533562 10.1016/j.ejmech.2022.114422 KM12 4
35533562 10.1016/j.ejmech.2022.114422 RXF 393 4
35533562 10.1016/j.ejmech.2022.114422 HCC 2998 4
35533562 10.1016/j.ejmech.2022.114422 SR 3
35533562 10.1016/j.ejmech.2022.114422 EKVX 3
35533562 10.1016/j.ejmech.2022.114422 CCRF-CEM 3

Data from ChEMBL 36 via Core Engine