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Compound Detail

CHEMBL5267648

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)c1ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5267648
Phase Preclinical
Structure Type MOL
InChI Key XUUXQUUSZSAMLH-JEFWXSHNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

860.4
MW (Da)
5.53
ALogP
12
HBA
4
HBD
196.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H42ClN9O6S
MW 860.40
Aromatic Rings 5
Heavy Atoms 61
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 6.89 6.89 128.0 1
MM1.S
CHEMBL4296471
 IC50 6.22 6.22 602.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 128.0 nM 6.89 Antiproliferative activity against human MM4-11 cells assessed as inhibition of ... 36563515
MM1.S IC50 = 602.0 nM 6.22 Antiproliferative activity against human MM1.S cells assessed as inhibition of c... 36563515

Literature References

PubMed DOI Target Context # Activities
36563515 10.1016/j.bmc.2022.117134 Protein cereblon/Bromodomain-containing protein 4 6
36563515 10.1016/j.bmc.2022.117134 MM1.S 1
36563515 10.1016/j.bmc.2022.117134 MV4-11 1

Data from ChEMBL 36 via Core Engine