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

CHEMBL5425705

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
Cc1nnc2n1-c1sc(C#Cc3cnn(C4(CCN5CCN(C)CC5)CN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425705
Phase Preclinical
Structure Type MOL
InChI Key WNTMFWJFGDGXOH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

825.0
MW (Da)
3.11
ALogP
14
HBA
1
HBD
151.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H44N10O5S
MW 824.97
Aromatic Rings 5
Heavy Atoms 60
NP-Likeness -0.71

Activity Summary

IC50 8 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 8.42 8.42 3.8 1
RS4-11
CHEMBL2366159
 IC50 8.34 8.34 4.6 1
HL-60
CHEMBL383
 IC50 8.29 8.29 5.1 1
MV4-11
CHEMBL613835
 IC50 7.96 7.96 11.0 1
MDA-MB-231
CHEMBL400
 IC50 7.75 7.75 17.6 1
MCF7
CHEMBL387
 IC50 7.42 7.42 38.4 1
MOLM-13
CHEMBL3706572
 IC50 7.16 7.16 69.0 1
MDA-MB-453
CHEMBL614334
 IC50 7.09 7.09 80.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 3.8 nM 8.42 Antiproliferative activity against human T47D cells assessed as cell growth inhi... 37289649
RS4-11 IC50 = 4.6 nM 8.34 Antiproliferative activity against human RS4-11 cells assessed as cell growth in... 37289649
HL-60 IC50 = 5.1 nM 8.29 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 37289649
MV4-11 IC50 = 11.0 nM 7.96 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 37289649
MDA-MB-231 IC50 = 17.6 nM 7.75 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 37289649
MCF7 IC50 = 38.4 nM 7.42 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37289649
MOLM-13 IC50 = 69.0 nM 7.16 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 37289649
MDA-MB-453 IC50 = 80.9 nM 7.09 Antiproliferative activity against human MDA-MB-453 cells assessed as cell growt... 37289649

Literature References

PubMed DOI Target Context # Activities
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 4 24
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 2 21
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 3 21
37289649 10.1021/acs.jmedchem.3c00520 MV4-11 4
37289649 10.1021/acs.jmedchem.3c00520 ADMET 4
37289649 10.1021/acs.jmedchem.3c00520 MDA-MB-231 2
37289649 10.1021/acs.jmedchem.3c00520 MOLM-13 1
37289649 10.1021/acs.jmedchem.3c00520 HL-60 1
37289649 10.1021/acs.jmedchem.3c00520 RS4-11 1
37289649 10.1021/acs.jmedchem.3c00520 MDA-MB-453 1
37289649 10.1021/acs.jmedchem.3c00520 MCF7 1
37289649 10.1021/acs.jmedchem.3c00520 T47D 1

Data from ChEMBL 36 via Core Engine