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Compound Detail

CHEMBL228031

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CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228031
Phase Preclinical
Structure Type MOL
InChI Key KZDIVYJKOIZSPO-GOTSBHOMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.53
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H41N3O5
MW 451.61
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.01

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.4 8.4 4.0 1
SW1573
CHEMBL612570
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4.0 nM 8.4 Cytotoxicity against A549 cells after 72 hrs by SRB assay 17419604
SW1573 IC50 = 20.0 nM 7.7 Cytotoxicity against SW1573 cells after 72 hrs by SRB assay 17419604

Literature References

PubMed DOI Target Context # Activities
17419604 10.1021/jm0612923 A549 1
17419604 10.1021/jm0612923 SW1573 1

Data from ChEMBL 36 via Core Engine