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Compound Detail

CHEMBL4456070

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C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456070
Phase Preclinical
Structure Type MOL
InChI Key SGQWBBAYIWGBMQ-KKSFZXQISA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
2.98
ALogP
4
HBA
2
HBD
77.6
PSA (Ų)
0.80
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 C23H29N5O2
MW 407.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.24 8.24 5.7 1
COR-L23
CHEMBL613854
 IC50 7.42 7.42 38.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 40.8 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 = 5.7 nM 8.24 Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel... 31749905
COR-L23 IC50 = 38.0 nM 7.42 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