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Compound Detail

CHEMBL3099854

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COc1cc(C(=O)c2cc3cc(NC(=O)CBr)cc(OC)c3s2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099854
Phase Preclinical
Structure Type MOL
InChI Key ASWWBLCNPUOCSB-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

494.4
MW (Da)
4.50
ALogP
7
HBA
1
HBD
83.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20BrNO6S
MW 494.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 5 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.66 6.66 220.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.6 6.5033 250.0 3
L1210
CHEMBL386
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 220.0 nM 6.66 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... 24164557
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Cytotoxicity against mouse FM3A/0 cells assessed as growth inhibition after 48 h... 24164557
NON-PROTEIN TARGET IC50 = 340.0 nM 6.47 Cytotoxicity against human CEM/0 cells assessed as growth inhibition after 48 hr... 24164557
NON-PROTEIN TARGET IC50 = 360.0 nM 6.44 Cytotoxicity against human Molt4/C8 cells assessed as growth inhibition after 48... 24164557
L1210 IC50 = 420.0 nM 6.38 Cytotoxicity against mouse L1210 cells assessed as growth inhibition after 48 hr... 24164557

Literature References

PubMed DOI Target Context # Activities
24164557 10.1021/jm4013938 NON-PROTEIN TARGET 3
24164557 10.1021/jm4013938 HeLa 1
24164557 10.1021/jm4013938 L1210 1

Data from ChEMBL 36 via Core Engine