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Compound Detail

CHEMBL498786

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COc1ccc(-c2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498786
Phase Preclinical
Structure Type MOL
InChI Key SAIZLVAZQVWGTQ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
4.68
ALogP
6
HBA
0
HBD
54.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O5S
MW 384.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.24

Activity Summary

IC50 5 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.34 6.34 460.0 1
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 1
CCRF-CEM
CHEMBL382
 IC50 5.66 5.66 2200.0 1
L1210
CHEMBL386
 IC50 5.64 5.64 2300.0 1
FM3A
CHEMBL614297
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 460.0 nM 6.34 Antiproliferative activity against human MOLT4 cells after 2 days 18440234
HeLa IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HeLa cells after 2 days 18440234
CCRF-CEM IC50 = 2200.0 nM 5.66 Antiproliferative activity against human CEM cells after 2 days 18440234
L1210 IC50 = 2300.0 nM 5.64 Antiproliferative activity against mouse L1210 cells after 2 days 18440234
FM3A IC50 = 2400.0 nM 5.62 Antiproliferative activity against mouse FM3A cells after 2 days 18440234

Literature References

PubMed DOI Target Context # Activities
18440234 10.1016/j.bmc.2008.04.026 L1210 1
18440234 10.1016/j.bmc.2008.04.026 FM3A 1
18440234 10.1016/j.bmc.2008.04.026 MOLT-4 1
18440234 10.1016/j.bmc.2008.04.026 CCRF-CEM 1
18440234 10.1016/j.bmc.2008.04.026 HeLa 1

Data from ChEMBL 36 via Core Engine