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Compound Detail

CHEMBL5416550

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CCc1cc(-c2c(C)noc2C)cc(CC)c1Nc1cccc(CN2CCCOCC2)c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416550
Phase Preclinical
Structure Type MOL
InChI Key BIPDITIQHYRION-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.75
ALogP
6
HBA
2
HBD
87.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N3O4
MW 477.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.09

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 6.0 6.0 1000.0 1
MOLM-13
CHEMBL3706572
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human NB4 cells incubated for 72 hrs by CCK8 ... 37418628
MOLM-13 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by C... 37418628

Literature References

PubMed DOI Target Context # Activities
37418628 10.1021/acs.jmedchem.3c00543 MOLM-13 1
37418628 10.1021/acs.jmedchem.3c00543 NB-4 1

Data from ChEMBL 36 via Core Engine