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Compound Detail

CHEMBL5280347

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C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280347
Phase Preclinical
Structure Type MOL
InChI Key BZVMESCPEAIUMX-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.8
MW (Da)
2.04
ALogP
4
HBA
1
HBD
53.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18ClN3O2
MW 307.78
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 EC50 8.35 8.35 4.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa EC50 = 4.5 nM 8.35 Cytotoxicity against human HeLa cells assessed as cell growth inhibition measure... 31749907

Literature References

PubMed DOI Target Context # Activities
31749907 10.1021/acsmedchemlett.9b00360 A498 1
31749907 10.1021/acsmedchemlett.9b00360 HeLa 1

Data from ChEMBL 36 via Core Engine