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Compound Detail

CHEMBL5209473

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c1cnc2c3c(ccc2c1)CN(C1CCCCC1)CO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209473
Phase Preclinical
Structure Type MOL
InChI Key XRZZZBICXRZPCX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
3.72
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O
MW 268.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.52 6.52 300.0 1
Daoy
CHEMBL612519
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 300.0 nM 6.52 Antiproliferative activity against human A375 cells assessed as reduction in cel... 35978701
Daoy IC50 = 500.0 nM 6.3 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 35978701

Literature References

PubMed DOI Target Context # Activities
35978701 10.1021/acsmedchemlett.2c00249 Daoy 1
35978701 10.1021/acsmedchemlett.2c00249 A-375 1
35978701 10.1021/acsmedchemlett.2c00249 Unchecked 1

Data from ChEMBL 36 via Core Engine