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Compound Detail

CHEMBL4449191

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COc1c(Br)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449191
Phase Preclinical
Structure Type MOL
InChI Key XJBAJLRTEDWFGL-ZDUSSCGKSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
4.17
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22BrNO4S
MW 452.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.88

Activity Summary

IC50 6 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.04 6.6 91.4 2
A549
CHEMBL392
 IC50 6.94 6.94 114.9 1
LoVo
CHEMBL614721
 IC50 6.9 6.9 125.3 1
MCF7
CHEMBL387
 IC50 6.75 6.75 178.4 1
BALB/3T3
CHEMBL613876
 IC50 5.9 5.9 1259.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 91.4 nM 7.04 Antiproliferative activity against human ALL5 cells assessed as reduction in cel... 31653441
A549 IC50 = 114.9 nM 6.94 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31653441
LoVo IC50 = 125.3 nM 6.9 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 31653441
MCF7 IC50 = 178.4 nM 6.75 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31653441
Unchecked IC50 = 700.0 nM 6.16 Antiproliferative activity against human LoVo/DX cells assessed as reduction in ... 31653441
BALB/3T3 IC50 = 1259.9 nM 5.9 Antiproliferative activity against mouse BALB/3T3 cells assessed as reduction in... 31653441

Literature References

PubMed DOI Target Context # Activities
31653441 10.1016/j.bmc.2019.115144 Unchecked 11
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 MCF7 1
31653441 10.1016/j.bmc.2019.115144 A549 1

Data from ChEMBL 36 via Core Engine