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Compound Detail

CHEMBL4467698

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C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CSc1nc3ccccc3[nH]1)[C@@](C)(O)[C@H](CCCCC)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467698
Phase Preclinical
Structure Type MOL
InChI Key YIIMHEKTHFYOSK-JBUDQFAYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.47
ALogP
8
HBA
2
HBD
114.0
PSA (Ų)
0.31
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 C24H29N3O6S
MW 487.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.28

Activity Summary

IC50 10 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H929
CHEMBL4296391
 IC50 5.7 5.7 2000.0 1
RPMI-8226
CHEMBL614882
 IC50 5.37 5.37 4300.0 1
THP-1
CHEMBL614245
 IC50 5.28 5.28 5300.0 1
PC-3
CHEMBL390
 IC50 5.19 5.19 6400.0 1
HCT-116
CHEMBL394
 IC50 5.09 5.09 8200.0 1
Jurkat
CHEMBL397
 IC50 5.05 5.05 8900.0 1
K562
CHEMBL385
 IC50 5.03 5.03 9300.0 1
HEF
CHEMBL614162
 IC50 4.96 4.96 11000.0 1
MCF7
CHEMBL387
 IC50 4.8 4.8 16000.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H929 IC50 = 2000.0 nM 5.7 Cytotoxicity against human NCI-H929 cells after 72 hrs by MTT assay 30447888
RPMI-8226 IC50 = 4300.0 nM 5.37 Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay 30447888
THP-1 IC50 = 5300.0 nM 5.28 Cytotoxicity against human THP1 cells after 72 hrs by MTT assay 30447888
PC-3 IC50 = 6400.0 nM 5.19 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30447888
HCT-116 IC50 = 8200.0 nM 5.09 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30447888
Jurkat IC50 = 8900.0 nM 5.05 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay 30447888
K562 IC50 = 9300.0 nM 5.03 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30447888
HEF IC50 = 11000.0 nM 4.96 Cytotoxicity against HEF after 72 hrs by MTT assay 30447888
MCF7 IC50 = 16000.0 nM 4.8 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30447888
A549 IC50 = 19000.0 nM 4.72 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