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Compound Detail

CHEMBL385766

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CCOc1ccc(-c2cc(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385766
Phase Preclinical
Structure Type MOL
InChI Key GWSNDFGUYRROMO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.65
ALogP
7
HBA
1
HBD
80.0
PSA (Ų)
0.54
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 C22H23NO5S
MW 413.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.59

Activity Summary

IC50 4 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.62 6.62 240.0 1
CCRF-CEM
CHEMBL382
 IC50 6.57 6.57 270.0 1
FM3A
CHEMBL614297
 IC50 6.29 6.29 510.0 1
L1210
CHEMBL386
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 240.0 nM 6.62 Antiproliferative activity against human Molt4/C8 cells 17034150
CCRF-CEM IC50 = 270.0 nM 6.57 Antiproliferative activity against human CEM cells 17034150
FM3A IC50 = 510.0 nM 6.29 Antiproliferative activity against mouse FM3A cells 17034150
L1210 IC50 = 590.0 nM 6.23 Antiproliferative activity against mouse L1210 cells 17034150

Literature References

PubMed DOI Target Context # Activities
17034150 10.1021/jm060804a L1210 1
17034150 10.1021/jm060804a FM3A 1
17034150 10.1021/jm060804a MOLT-4 1
17034150 10.1021/jm060804a CCRF-CEM 1

Data from ChEMBL 36 via Core Engine