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Compound Detail

CHEMBL5197046

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N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197046
Phase Preclinical
Structure Type MOL
InChI Key XMCJSHHASBVUEE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
6.05
ALogP
5
HBA
1
HBD
55.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N4O
MW 460.58
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.57

Activity Summary

IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 6.5 6.5 316.2 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4933 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 320.0 nM 6.5 Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... 35696646
PC-3M IC50 = 316.23 nM 6.5 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
35696646 10.1021/acs.jmedchem.2c00204 No relevant target 2

Data from ChEMBL 36 via Core Engine