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Compound Detail

CHEMBL5081745

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CC1(C)C2CN(CCOc3ccc(-c4ccc(CC(=O)NCc5ccccc5)nc4)cc3)CC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081745
Phase Preclinical
Structure Type MOL
InChI Key PTIPECVVSSMWDH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.57
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N3O2
MW 455.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.88

Activity Summary

IC50 3 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.38 7.38 41.5 1
Ramos
CHEMBL614629
 IC50 7.19 7.19 64.4 1
SK-OV-3
CHEMBL614925
 IC50 6.78 6.78 164.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 41.5 nM 7.38 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 34081857
Ramos IC50 = 64.4 nM 7.19 Antiproliferative activity against human Ramos cells assessed as inhibition of c... 34081857
SK-OV-3 IC50 = 164.6 nM 6.78 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857

Literature References

PubMed DOI Target Context # Activities
34081857 10.1021/acs.jmedchem.0c01961 K562 1
34081857 10.1021/acs.jmedchem.0c01961 SK-OV-3 1
34081857 10.1021/acs.jmedchem.0c01961 Ramos 1

Data from ChEMBL 36 via Core Engine