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Compound Detail

CHEMBL5399971

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Cc1ccc(-n2nc(C(=O)N3CCC4(CCN(C(=O)c5nc(-c6ccc7c(c6)N(C6CCCC6)[C@H](C)C(=O)N7C)n(-c6ccc(C)cc6)n5)C4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399971
Phase Preclinical
Structure Type MOL
InChI Key JOPILSYHXMTDAU-MWCZUAEMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

981.2
MW (Da)
8.41
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 C57H64N12O4
MW 981.22
Aromatic Rings 6
Heavy Atoms 73
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 9.13 9.13 0.7 1
Ty-82
CHEMBL5465452
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 0.74 nM 9.13 Antiproliferative activity against human MM1.S cells incubated for 72 hrs by sul... 35714446
Ty-82 IC50 = 2.5 nM 8.6 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