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Compound Detail

CHEMBL5404118

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CCC(C)n1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404118
Phase Preclinical
Structure Type MOL
InChI Key FZIXJUVCZDYPOI-UHFFFAOYSA-M
Parent Compound CHEMBL5498867
Active Moiety CHEMBL5498867
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.21
ALogP
3
HBA
0
HBD
43.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19IN2O2
MW 446.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.05

Activity Summary

IC50 3 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TE-1
CHEMBL2366092
 IC50 5.63 5.63 2330.0 1
5637
CHEMBL612565
 IC50 5.56 5.56 2760.0 1
A549
CHEMBL392
 IC50 5.25 5.25 5650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TE-1 IC50 = 2330.0 nM 5.63 Antiproliferative activity against human TE-1 cells assessed as inhibition of ce... 38079530
5637 IC50 = 2760.0 nM 5.56 Antiproliferative activity against human 5637 cells assessed as inhibition of ce... 38079530
A549 IC50 = 5650.0 nM 5.25 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38079530

Literature References

PubMed DOI Target Context # Activities
38079530 10.1021/acs.jmedchem.3c01551 A549 1
38079530 10.1021/acs.jmedchem.3c01551 L929 1
38079530 10.1021/acs.jmedchem.3c01551 TE-1 1
38079530 10.1021/acs.jmedchem.3c01551 5637 1

Data from ChEMBL 36 via Core Engine