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Compound Detail

CHEMBL4471854

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COCC(=O)N[C@H]1CCc2c(Br)c(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471854
Phase Preclinical
Structure Type MOL
InChI Key FXNVGRHOXRSZDE-HNNXBMFYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

524.4
MW (Da)
3.97
ALogP
7
HBA
1
HBD
83.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26BrNO6S
MW 524.43
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.22

Activity Summary

IC50 6 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.28 7.715 5.3 2
LoVo
CHEMBL614721
 IC50 8.12 8.12 7.6 1
A549
CHEMBL392
 IC50 7.99 7.99 10.2 1
MCF7
CHEMBL387
 IC50 7.94 7.94 11.4 1
BALB/3T3
CHEMBL613876
 IC50 7.94 7.94 11.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.3 nM 8.28 Antiproliferative activity against human ALL5 cells assessed as reduction in cel... 31653441
LoVo IC50 = 7.6 nM 8.12 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 31653441
A549 IC50 = 10.2 nM 7.99 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31653441
BALB/3T3 IC50 = 11.4 nM 7.94 Antiproliferative activity against mouse BALB/3T3 cells assessed as reduction in... 31653441
MCF7 IC50 = 11.4 nM 7.94 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31653441
Unchecked IC50 = 71.2 nM 7.15 Antiproliferative activity against human LoVo/DX cells assessed as reduction in ... 31653441

Literature References

PubMed DOI Target Context # Activities
31653441 10.1016/j.bmc.2019.115144 Unchecked 25
31653441 10.1016/j.bmc.2019.115144 MCF7 13
31653441 10.1016/j.bmc.2019.115144 BALB/3T3 1
31653441 10.1016/j.bmc.2019.115144 LoVo 1
31653441 10.1016/j.bmc.2019.115144 A549 1

Data from ChEMBL 36 via Core Engine