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

CHEMBL5077514

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
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077514
Phase Preclinical
Structure Type MOL
InChI Key CWIUDSZQDVZITQ-QFNMACOTSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1600.5
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C80H102ClF3N10O11S4
MW 1600.47

Activity Summary

IC50 4 meas. best 7.95
Kd 4 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.28 9.235 0.5 2
Apoptosis regulator Bcl-2
CHEMBL4860
 Kd 8.91 8.91 1.2 1
Bcl-2-like protein 1
CHEMBL4625
 Kd 8.59 8.59 2.6 1
RS4-11
CHEMBL2366159
 IC50 7.95 7.315 11.3 2
MOLT-4
CHEMBL614177
 IC50 7.8 7.8 15.9 1
Platelet
CHEMBL4296519
 IC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.53 nM 9.28 Binding affinity to C-terminal His-tagged human BCL-2 (1 to 211 residues) expres... 34533954
Unchecked Kd = 0.65 nM 9.19 Binding affinity to human BCL-XL expressed in Escherichia coli/recombinant human... 34533954
Apoptosis regulator Bcl-2 Kd = 1.22 nM 8.91 Displacement of biotin-tagged MRPEPATIAQELRRIGDEFNA from C-terminal His-tagged h... 34533954
Bcl-2-like protein 1 Kd = 2.59 nM 8.59 Displacement of biotin-tagged LWAAQRYGRELRRMSDEFEGSFKGL from human BCL-XL expres... 34533954
RS4-11 IC50 = 11.3 nM 7.95 Cytotoxicity against human RS4-11 cells assessed as reduction in cell viability ... 34533954
MOLT-4 IC50 = 15.9 nM 7.8 Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability ... 34533954
RS4-11 IC50 = 209.0 nM 6.68 Cytotoxicity against human RS4-11 cells assessed as reduction in cell viability ... 34533954
Platelet IC50 = 950.0 nM 6.02 Cytotoxicity against platelets in human PRP assessed as reduction in cell viabil... 34533954

Literature References

PubMed DOI Target Context # Activities
34533954 10.1021/acs.jmedchem.1c00517 von Hippel-Lindau disease tumor suppressor/Bcl-2-like protein 1 9
34533954 10.1021/acs.jmedchem.1c00517 Unchecked 7
34533954 10.1021/acs.jmedchem.1c00517 MOLT-4 7
34533954 10.1021/acs.jmedchem.1c00517 von Hippel-Lindau disease tumor suppressor/Apoptosis regulator Bcl-2 3
34533954 10.1021/acs.jmedchem.1c00517 RS4-11 2
34533954 10.1021/acs.jmedchem.1c00517 Platelet 1
34533954 10.1021/acs.jmedchem.1c00517 Bcl-2-like protein 1 1
34533954 10.1021/acs.jmedchem.1c00517 Apoptosis regulator Bcl-2 1

Data from ChEMBL 36 via Core Engine