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Compound Detail

CHEMBL4450629

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CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450629
Phase Preclinical
Structure Type MOL
InChI Key JWEBCHOGBDMGBY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.51
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O2
MW 427.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.15 9.15 0.7 1
COR-L23
CHEMBL613854
 IC50 8.41 8.41 3.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 28818.45 ng.hr.mL-1 Mus musculus
Cmax 29112.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.7 nM 9.15 Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel... 31749905
COR-L23 IC50 = 3.9 nM 8.41 Antiproliferative activity against human COR-L23 cells incubated for 72 hrs by C... 31749905

Literature References

PubMed DOI Target Context # Activities
31749905 10.1021/acsmedchemlett.9b00325 ADMET 5
31749905 10.1021/acsmedchemlett.9b00325 COR-L23 1
31749905 10.1021/acsmedchemlett.9b00325 A2780 1

Data from ChEMBL 36 via Core Engine