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Compound Detail

CHEMBL3740883

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O=Cc1cn(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3740883
Phase Preclinical
Structure Type MOL
InChI Key KFSIRGRDADUFSL-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
5.73
ALogP
7
HBA
0
HBD
78.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H15N3O3S
MW 449.49
Aromatic Rings 6
Heavy Atoms 33
NP-Likeness -1.11

Activity Summary

IC50 3 meas. best 4.92
Ki 1 meas. best 10.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 10.24 10.24 0.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.92 4.92 11910.0 1
HeLa
CHEMBL399
 IC50 4.88 4.88 13110.0 1
MCF7
CHEMBL387
 IC50 4.4 4.4 39460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 0.057 nM 10.24 Inhibition of human microsomal CYP2A6 26542964
NON-PROTEIN TARGET IC50 = 11910.0 nM 4.92 Anticancer activity against human DU145 cells assessed as cell viability after 4... 26542964
HeLa IC50 = 13110.0 nM 4.88 Anticancer activity against human HeLa cells assessed as cell viability after 48... 26542964
MCF7 IC50 = 39460.0 nM 4.4 Anticancer activity against human MCF7 cells assessed as cell viability after 48... 26542964

Literature References

PubMed DOI Target Context # Activities
26542964 10.1016/j.bmcl.2015.10.042 Escherichia coli 2
26542964 10.1016/j.bmcl.2015.10.042 Klebsiella pneumoniae 2
26542964 10.1016/j.bmcl.2015.10.042 Proteus vulgaris 2
26542964 10.1016/j.bmcl.2015.10.042 Staphylococcus aureus 2
26542964 10.1016/j.bmcl.2015.10.042 Bacillus spizizenii 2
26542964 10.1016/j.bmcl.2015.10.042 Bacillus cereus 2
26542964 10.1016/j.bmcl.2015.10.042 NON-PROTEIN TARGET 1
26542964 10.1016/j.bmcl.2015.10.042 MCF7 1
26542964 10.1016/j.bmcl.2015.10.042 HeLa 1
26542964 10.1016/j.bmcl.2015.10.042 No relevant target 1
26542964 10.1016/j.bmcl.2015.10.042 Cytochrome P450 2A6 1

Data from ChEMBL 36 via Core Engine