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Compound Detail

CHEMBL3780087

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CC(=O)OCOC(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(OC(C)C)cc2)c2ccccc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780087
Phase Preclinical
Structure Type MOL
InChI Key UTSKFJOFSOHIDX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

529.6
MW (Da)
4.86
ALogP
8
HBA
1
HBD
119.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO8S
MW 529.61
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 4.82 4.82 15000.0 1
SK-MEL-5
CHEMBL614922
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human A375 cells after 48 hrs by Cell titer b... 26985630
SK-MEL-5 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human SK-MEL-5 cells after 48 hrs by Cell tit... 26985630

Literature References

PubMed DOI Target Context # Activities
26985630 10.1016/j.ejmech.2016.02.006 Induced myeloid leukemia cell differentiation protein Mcl-1 1
26985630 10.1016/j.ejmech.2016.02.006 A-375 1
26985630 10.1016/j.ejmech.2016.02.006 SK-MEL-5 1

Data from ChEMBL 36 via Core Engine