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Compound Detail

CHEMBL4848106

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Clc1nss/c1=N\c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848106
Phase Preclinical
Structure Type MOL
InChI Key NVAMKFCJVDXPRH-FLIBITNWSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

307.6
MW (Da)
3.85
ALogP
4
HBA
0
HBD
25.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H4BrClN2S2
MW 307.62
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.53

Activity Summary

IC50 7 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.17 5.17 6700.0 1
DU-145
CHEMBL613508
 IC50 4.57 4.57 27000.0 1
PANC-1
CHEMBL614139
 IC50 4.42 4.42 38000.0 1
Unchecked
CHEMBL612545
 IC50 4.4 4.22 40000.0 3
5637
CHEMBL612565
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6700.0 nM 5.17 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
DU-145 IC50 = 27000.0 nM 4.57 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
PANC-1 IC50 = 38000.0 nM 4.42 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490
Unchecked IC50 = 40000.0 nM 4.4 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
5637 IC50 = 53000.0 nM 4.28 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 59000.0 nM 4.23 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 94000.0 nM 4.03 Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc... 33951490

Literature References

PubMed DOI Target Context # Activities
33951490 10.1016/j.bmcl.2021.128078 Unchecked 3
35653871 10.1016/j.bmc.2022.116834 Unchecked 3
33951490 10.1016/j.bmcl.2021.128078 MCF7 1
33951490 10.1016/j.bmcl.2021.128078 5637 1
33951490 10.1016/j.bmcl.2021.128078 DU-145 1
33951490 10.1016/j.bmcl.2021.128078 PANC-1 1
33951490 10.1016/j.bmcl.2021.128078 A-431 1
35653871 10.1016/j.bmc.2022.116834 Feline immunodeficiency virus 1
35653871 10.1016/j.bmc.2022.116834 ADMET 1

Data from ChEMBL 36 via Core Engine