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Compound Detail

CHEMBL5194065

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CCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194065
Phase Preclinical
Structure Type MOL
InChI Key MPICVONULMNKIM-UHFFFAOYSA-N
Parent Compound CHEMBL5222281
Active Moiety CHEMBL5222281
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.51
ALogP
1
HBA
2
HBD
31.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN3
MW 339.87
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness 0.17

Activity Summary

IC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.33 6.33 470.0 1
MCF7
CHEMBL387
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 470.0 nM 6.33 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34710743
MCF7 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34710743

Literature References

PubMed DOI Target Context # Activities
34710743 10.1016/j.ejmech.2021.113938 A549 1
34710743 10.1016/j.ejmech.2021.113938 MCF7 1
34710743 10.1016/j.ejmech.2021.113938 DNA topoisomerase 2-beta 1

Data from ChEMBL 36 via Core Engine