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Compound Detail

CHEMBL4062001

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C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCCSC)C3=O)[C@@H](C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062001
Phase Preclinical
Structure Type MOL
InChI Key MTMZQPWKOHTIQB-CMEURUHUSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
5.37
ALogP
5
HBA
2
HBD
66.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H37NO3S
MW 431.64
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.43

Activity Summary

IC50 4 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.21 5.21 6200.0 1
HeLa
CHEMBL399
 IC50 5.1 5.1 8000.0 1
MCF7
CHEMBL387
 IC50 5.06 5.06 8700.0 1
WI-38
CHEMBL614391
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 6200.0 nM 5.21 Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... 28558970
HeLa IC50 = 8000.0 nM 5.1 Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... 28558970
MCF7 IC50 = 8700.0 nM 5.06 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 28558970
WI-38 IC50 = 8800.0 nM 5.06 Cytotoxicity against human WI38 cells assessed as decrease in cell viability aft... 28558970

Literature References

PubMed DOI Target Context # Activities
28558970 10.1016/j.bmcl.2017.05.060 Bacillus subtilis 1
28558970 10.1016/j.bmcl.2017.05.060 Staphylococcus aureus 1
28558970 10.1016/j.bmcl.2017.05.060 Klebsiella pneumoniae 1
28558970 10.1016/j.bmcl.2017.05.060 Escherichia coli 1
28558970 10.1016/j.bmcl.2017.05.060 A549 1
28558970 10.1016/j.bmcl.2017.05.060 MCF7 1
28558970 10.1016/j.bmcl.2017.05.060 HeLa 1
28558970 10.1016/j.bmcl.2017.05.060 WI-38 1

Data from ChEMBL 36 via Core Engine