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Compound Detail

CHEMBL5415973

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Cc1nc2cccc(NCCc3ccccc3)c2c(=O)n1C1CCC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415973
Phase Preclinical
Structure Type MOL
InChI Key GKKUAAKDNSDTLY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.34
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O3
MW 390.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.72

Activity Summary

EC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 EC50 7.07 7.07 86.0 1
Daudi
CHEMBL614281
 EC50 6.07 6.07 848.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S EC50 = 86.02 nM 7.07 Antiproliferative activity against human MM1.S cells assessed as reduction in ce... 36577219
Daudi EC50 = 848.6 nM 6.07 Antiproliferative activity against human Daudi cells assessed as reduction in ce... 36577219

Literature References

PubMed DOI Target Context # Activities
36577219 10.1016/j.ejmech.2022.115016 MM1.S 1
36577219 10.1016/j.ejmech.2022.115016 Daudi 1
36577219 10.1016/j.ejmech.2022.115016 HEK-293T 1

Data from ChEMBL 36 via Core Engine