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Compound Detail

CHEMBL2419311

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CC(C)=CC(=O)Nc1cc2cc(O)c3nccc4c5ccccc5n1c2c34
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419311
Phase Preclinical
Structure Type MOL
InChI Key IWIBKNRYVHDQHU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.84
ALogP
4
HBA
2
HBD
66.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O2
MW 355.40
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness 0.24

Activity Summary

IC50 3 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.37 5.37 4320.0 1
A-375
CHEMBL613859
 IC50 5.22 5.22 6000.0 1
SW480
CHEMBL612544
 IC50 5.07 5.07 8480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4320.0 nM 5.37 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 23961991
A-375 IC50 = 6000.0 nM 5.22 Cytotoxicity against human A375 cells after 48 hrs by MTT assay 23961991
SW480 IC50 = 8480.0 nM 5.07 Cytotoxicity against human SW480 cells after 48 hrs by MTT assay 23961991

Literature References

PubMed DOI Target Context # Activities
23961991 10.1021/np400284z A-375 1
23961991 10.1021/np400284z SW480 1
23961991 10.1021/np400284z HCT-116 1

Data from ChEMBL 36 via Core Engine