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Compound Detail

CHEMBL5436848

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Cc1nc2cccc(NCc3ccc(CN4CCCCCC4)cc3F)c2c(=O)n1C1CCC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436848
Phase Preclinical
Structure Type MOL
InChI Key FMFQKIQGQNBBKT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
13
PK Parameters
8
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
3.81
ALogP
7
HBA
2
HBD
96.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32FN5O3
MW 505.59
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.29

Activity Summary

EC50 2 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 EC50 8.58 8.58 2.6 1
Daudi
CHEMBL614281
 EC50 7.89 7.89 12.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 657.0 ng.hr.mL-1 Mus musculus
AUC 4275.0 ng.hr.mL-1 Mus musculus
CL 25.52 mL.min-1.kg-1 Mus musculus
Cmax 957.3 nM Mus musculus
Cmax 1511.11 nM Mus musculus
F 65.0 % Mus musculus
MRT 2.05 hr Mus musculus
MRT 5.58 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Macaca mulatta
T1/2 2.0 hr Rattus norvegicus
T1/2 2.01 hr Mus musculus
T1/2 3.89 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S EC50 = 2.62 nM 8.58 Antiproliferative activity against human MM1.S cells assessed as reduction in ce... 36577219
Daudi EC50 = 12.89 nM 7.89 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 ADMET 15
36577219 10.1016/j.ejmech.2022.115016 Zinc finger protein Aiolos 4
36577219 10.1016/j.ejmech.2022.115016 DNA-binding protein Ikaros 2
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 Protein cereblon/Sal-like protein 4 1
36577219 10.1016/j.ejmech.2022.115016 WSUDLCL2 1
36577219 10.1016/j.ejmech.2022.115016 TMD8 1

Data from ChEMBL 36 via Core Engine