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Compound Detail

CHEMBL5425880

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CC(C)CCn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425880
Phase Preclinical
Structure Type MOL
InChI Key UNPNYFVWGNSQKX-UHFFFAOYSA-M
Parent Compound CHEMBL5499572
Active Moiety CHEMBL5499572
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.29
ALogP
3
HBA
0
HBD
43.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21IN2O2
MW 460.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.19

Activity Summary

IC50 3 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TE-1
CHEMBL2366092
 IC50 6.04 6.04 910.0 1
5637
CHEMBL612565
 IC50 5.75 5.75 1780.0 1
A549
CHEMBL392
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TE-1 IC50 = 910.0 nM 6.04 Antiproliferative activity against human TE-1 cells assessed as inhibition of ce... 38079530
5637 IC50 = 1780.0 nM 5.75 Antiproliferative activity against human 5637 cells assessed as inhibition of ce... 38079530
A549 IC50 = 9300.0 nM 5.03 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