Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4455134

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CSc1nc3ccccc3o1)[C@@](C)(O)[C@H](CCCCC)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455134
Phase Preclinical
Structure Type MOL
InChI Key KAVGIEUJYXJXIB-JBUDQFAYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.73
ALogP
9
HBA
1
HBD
111.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O7S
MW 488.56
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.35

Activity Summary

IC50 10 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 5.64 5.64 2300.0 1
Jurkat
CHEMBL397
 IC50 5.58 5.58 2600.0 1
NCI-H929
CHEMBL4296391
 IC50 5.52 5.52 3000.0 1
MCF7
CHEMBL387
 IC50 5.41 5.41 3900.0 1
K562
CHEMBL385
 IC50 5.35 5.35 4500.0 1
HCT-116
CHEMBL394
 IC50 5.31 5.31 4900.0 1
RPMI-8226
CHEMBL614882
 IC50 5.29 5.29 5100.0 1
PC-3
CHEMBL390
 IC50 5.24 5.24 5800.0 1
HEF
CHEMBL614162
 IC50 5.03 5.03 9300.0 1
A549
CHEMBL392
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 2300.0 nM 5.64 Cytotoxicity against human THP1 cells after 72 hrs by MTT assay 30447888
Jurkat IC50 = 2600.0 nM 5.58 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay 30447888
NCI-H929 IC50 = 3000.0 nM 5.52 Cytotoxicity against human NCI-H929 cells after 72 hrs by MTT assay 30447888
MCF7 IC50 = 3900.0 nM 5.41 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30447888
K562 IC50 = 4500.0 nM 5.35 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30447888
HCT-116 IC50 = 4900.0 nM 5.31 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30447888
RPMI-8226 IC50 = 5100.0 nM 5.29 Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay 30447888
PC-3 IC50 = 5800.0 nM 5.24 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30447888
HEF IC50 = 9300.0 nM 5.03 Cytotoxicity against HEF after 72 hrs by MTT assay 30447888
A549 IC50 = 20000.0 nM 4.7 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30447888

Literature References

PubMed DOI Target Context # Activities
30447888 10.1016/j.bmcl.2018.11.003 MCF7 1
30447888 10.1016/j.bmcl.2018.11.003 PC-3 1
30447888 10.1016/j.bmcl.2018.11.003 HCT-116 1
30447888 10.1016/j.bmcl.2018.11.003 A549 1
30447888 10.1016/j.bmcl.2018.11.003 HEF 1
30447888 10.1016/j.bmcl.2018.11.003 K562 1
30447888 10.1016/j.bmcl.2018.11.003 NCI-H929 1
30447888 10.1016/j.bmcl.2018.11.003 Jurkat 1
30447888 10.1016/j.bmcl.2018.11.003 THP-1 1
30447888 10.1016/j.bmcl.2018.11.003 RPMI-8226 1

Data from ChEMBL 36 via Core Engine