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Compound Detail

CHEMBL127873

SHERMILAMINE B
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CC(=O)NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)NC(=O)CS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127873
Name SHERMILAMINE B
Phase Preclinical
Structure Type MOL
InChI Key IHFPKDUIXNIBMM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.68
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H18N4O2S
MW 390.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.14

Activity Summary

IC50 2 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.86 4.86 13800.0 1
ADMET
CHEMBL612558
 IC50 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 13800.0 nM 4.86 Tested for the cytotoxicity to inhibit replication assay against the human colon... 7525959
ADMET IC50 = 14900.0 nM 4.83 Tested for the cytotoxicity against the repair deficient xrs-6 chinese hamster o... 7525959

Literature References

PubMed DOI Target Context # Activities
7525959 10.1021/jm00048a017 HCT-116 1
7525959 10.1021/jm00048a017 ADMET 1
7525959 10.1021/jm00048a017 NON-PROTEIN TARGET 1
7525959 10.1021/jm00048a017 DNA topoisomerase II 1
7525959 10.1021/jm00048a017 Unchecked 1
20491501 10.1021/np900751k Escherichia coli 1
20491501 10.1021/np900751k Micrococcus luteus 1
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 1
35168150 10.1016/j.ejmech.2022.114173 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine