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Compound Detail

CHEMBL5186412

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N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(CC3CC3)c2ncn1C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186412
Phase Preclinical
Structure Type MOL
InChI Key JAZSRWANLSUPQL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
5.41
ALogP
5
HBA
1
HBD
55.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O
MW 424.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 6.08 6.08 830.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.133 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 830.0 nM 6.08 Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... 35696646
PC-3M IC50 = 831.76 nM 6.08 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