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Compound Detail

CHEMBL5411198

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Cc1ccc(-n2nc(C(=O)N3CC4(C3)CN(C(=O)c3nc(-c5ccc6c(c5)N(C5CCCC5)[C@H](C)C(=O)N6C)n(-c5ccc(C)cc5)n3)C4)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411198
Phase Preclinical
Structure Type MOL
InChI Key VMWULCZLSFUOOQ-LQFQNGICSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

953.2
MW (Da)
7.62
ALogP
12
HBA
0
HBD
149.1
PSA (Ų)
0.15
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H60N12O4
MW 953.16
Aromatic Rings 6
Heavy Atoms 71
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 7.9 7.9 12.6 1
Ty-82
CHEMBL5465452
 IC50 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 12.56 nM 7.9 Antiproliferative activity against human MM1.S cells incubated for 72 hrs by sul... 35714446
Ty-82 IC50 = 75.97 nM 7.12 Antiproliferative activity against human Ty-82 cells incubated for 72 hrs by sul... 35714446

Literature References

PubMed DOI Target Context # Activities
35714446 10.1016/j.ejmech.2022.114519 Ty-82 1
35714446 10.1016/j.ejmech.2022.114519 MM1.S 1

Data from ChEMBL 36 via Core Engine