Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5177488

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c(=N)n(CCCO)cnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177488
Phase Preclinical
Structure Type MOL
InChI Key FOKLOUMIMWVKDT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
5.09
ALogP
6
HBA
2
HBD
76.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N4O2
MW 464.57
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 5.67 5.665 2138.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3317 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 2137.96 nM 5.67 Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... 35696646
PC-3M IC50 = 2170.0 nM 5.66 Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... 35696646

Literature References

PubMed DOI Target Context # Activities
35696646 10.1021/acs.jmedchem.2c00204 PC-3M 2
35696646 10.1021/acs.jmedchem.2c00204 ADMET 2

Data from ChEMBL 36 via Core Engine