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Compound Detail

CHEMBL4439536

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C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439536
Phase Preclinical
Structure Type MOL
InChI Key PEQNCBDCOBJHSM-BTYIYWSLSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.57
ALogP
5
HBA
3
HBD
103.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N6O2
MW 422.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.47 7.47 34.0 1
COR-L23
CHEMBL613854
 IC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 47.4 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 34.0 nM 7.47 Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel... 31749905
COR-L23 IC50 = 200.0 nM 6.7 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 2
31749905 10.1021/acsmedchemlett.9b00325 No relevant target 1
31749905 10.1021/acsmedchemlett.9b00325 Cytochrome P450 3A4 1
31749905 10.1021/acsmedchemlett.9b00325 COR-L23 1
31749905 10.1021/acsmedchemlett.9b00325 A2780 1

Data from ChEMBL 36 via Core Engine