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

CHEMBL5422160

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
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2cccc(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422160
Phase Preclinical
Structure Type MOL
InChI Key SMENADKMMXTZAZ-FMVATYOPSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

1103.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C61H82N8O9S
MW 1103.44

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL-6
CHEMBL4296496
 IC50 9.0 9.0 1.0 1
MOLM-13
CHEMBL3706572
 IC50 8.7 8.7 2.0 1
NCI-H929
CHEMBL4296391
 IC50 8.1 8.1 8.0 1
K562
CHEMBL385
 IC50 6.38 6.38 420.0 1
DB
CHEMBL2366331
 IC50 6.34 6.34 460.0 1
JJN-3
CHEMBL4296444
 IC50 5.94 5.94 1140.0 1
HEL
CHEMBL613888
 IC50 5.93 5.93 1170.0 1
SUD4
CHEMBL613711
 IC50 5.77 5.77 1690.0 1
RPMI-8226
CHEMBL614882
 IC50 5.59 5.59 2540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU-DHL-6 IC50 = 1.0 nM 9.0 Cytotoxicity against human SU-DHL-6 cells assessed as reduction in cell viabilit... 36996313
MOLM-13 IC50 = 2.0 nM 8.7 Cytotoxicity against human MOLM-13 cells assessed as reduction in cell viability... 36996313
NCI-H929 IC50 = 8.0 nM 8.1 Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... 36996313
K562 IC50 = 420.0 nM 6.38 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 36996313
DB IC50 = 460.0 nM 6.34 Cytotoxicity against human DB cells assessed as reduction in cell viability meas... 36996313
JJN-3 IC50 = 1140.0 nM 5.94 Cytotoxicity against human JJN-3 cells assessed as reduction in cell viability m... 36996313
HEL IC50 = 1170.0 nM 5.93 Cytotoxicity against human HEL cells assessed as reduction in cell viability mea... 36996313
SUD4 IC50 = 1690.0 nM 5.77 Cytotoxicity against human SU-DHL-4 cells assessed as reduction in cell viabilit... 36996313
RPMI-8226 IC50 = 2540.0 nM 5.59 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 36996313

Literature References

PubMed DOI Target Context # Activities
36996313 10.1021/acs.jmedchem.2c01817 von Hippel-Lindau disease tumor suppressor/E3 ubiquitin-protein ligase XIAP 9
36996313 10.1021/acs.jmedchem.2c01817 Unchecked 8
36996313 10.1021/acs.jmedchem.2c01817 von Hippel-Lindau disease tumor suppressor/Baculoviral IAP repeat-containing protein 2 8
36996313 10.1021/acs.jmedchem.2c01817 von Hippel-Lindau disease tumor suppressor-Baculoviral IAP repeat-containing protein 3 7
36996313 10.1021/acs.jmedchem.2c01817 RPMI-8226 1
36996313 10.1021/acs.jmedchem.2c01817 JJN-3 1
36996313 10.1021/acs.jmedchem.2c01817 NCI-H929 1
36996313 10.1021/acs.jmedchem.2c01817 HEL 1
36996313 10.1021/acs.jmedchem.2c01817 K562 1
36996313 10.1021/acs.jmedchem.2c01817 MOLM-13 1
36996313 10.1021/acs.jmedchem.2c01817 SUD4 1
36996313 10.1021/acs.jmedchem.2c01817 DB 1
36996313 10.1021/acs.jmedchem.2c01817 SU-DHL-6 1

Data from ChEMBL 36 via Core Engine