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Compound Detail

CHEMBL4514128

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COc1ccc2c(NCc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514128
Phase Preclinical
Structure Type MOL
InChI Key QSBRTCFLXGPXOC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
6.26
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23N3O2
MW 433.51
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

IC50 3 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.05 6.05 900.0 1
K562
CHEMBL385
 IC50 5.88 5.88 1320.0 1
U-937
CHEMBL612794
 IC50 5.85 5.85 1420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 900.0 nM 6.05 Antiproliferative against human CCRF-CEM cells incubated for 72 hrs by MTT assay 31635931
K562 IC50 = 1320.0 nM 5.88 Antiproliferative against human K562 cells incubated for 72 hrs by MTT assay 31635931
U-937 IC50 = 1420.0 nM 5.85 Antiproliferative against human U937 cells incubated for 72 hrs by MTT assay 31635931

Literature References

PubMed DOI Target Context # Activities
31635931 10.1016/j.bmcl.2019.126714 CCRF-CEM 1
31635931 10.1016/j.bmcl.2019.126714 K562 1
31635931 10.1016/j.bmcl.2019.126714 U-937 1

Data from ChEMBL 36 via Core Engine