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Compound Detail

CHEMBL5202087

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CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202087
Phase Preclinical
Structure Type MOL
InChI Key YTXWUNIROMZWPQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
3.55
ALogP
8
HBA
6
HBD
169.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N5O6
MW 497.55
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.49

Activity Summary

IC50 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.62 7.62 24.0 1
HEL
CHEMBL613888
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 24.0 nM 7.62 Cytotoxicity against human A549 cells assessed as inhibition of cell growth 34742014
HEL IC50 = 24.0 nM 7.62 Cytotoxicity against human HEL cells assessed as inhibition of cell growth 34742014

Literature References

PubMed DOI Target Context # Activities
34742014 10.1016/j.ejmech.2021.113961 Candida albicans 4
34742014 10.1016/j.ejmech.2021.113961 A549 1
34742014 10.1016/j.ejmech.2021.113961 HEL 1

Data from ChEMBL 36 via Core Engine