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Compound Detail

CHEMBL4215840

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CCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215840
Phase Preclinical
Structure Type MOL
InChI Key KBYVLVXBCRUYTD-VHSSKADRSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.41
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O2
MW 337.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.56

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.3 8.3 5.0 2
COR-L23
CHEMBL613854
 IC50 7.66 7.66 22.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 35.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 5.0 nM 8.3 Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... 29275937
A2780 IC50 = 5.0 nM 8.3 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 37413882
COR-L23 IC50 = 22.0 nM 7.66 Antiproliferative activity against human COR-L23 cells after 4 days by CellTiter... 29275937
COR-L23 IC50 = 22.0 nM 7.66 Antiproliferative activity against human COR-L23 cells assessed as reduction in ... 37413882

Literature References

PubMed DOI Target Context # Activities
29275937 10.1016/j.bmcl.2017.12.037 No relevant target 2
29275937 10.1016/j.bmcl.2017.12.037 A2780 1
29275937 10.1016/j.bmcl.2017.12.037 COR-L23 1
29275937 10.1016/j.bmcl.2017.12.037 ADMET 1
37413882 10.1016/j.ejmech.2023.115607 A2780 1
37413882 10.1016/j.ejmech.2023.115607 COR-L23 1

Data from ChEMBL 36 via Core Engine