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Compound Detail

CHEMBL5177741

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CN(C)CCn1cnc2c(c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)c1=N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177741
Phase Preclinical
Structure Type MOL
InChI Key NCGFDLIJPLVXDT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
5.26
ALogP
5
HBA
1
HBD
49.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N5
MW 447.59
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 5.53 5.53 2950.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2383 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 2950.0 nM 5.53 Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... 35696646
PC-3M IC50 = 2951.21 nM 5.53 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