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Compound Detail

CHEMBL147216

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CN(C)CCN1C(=O)c2cccc3cc4c(I)cccc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147216
Phase Preclinical
Structure Type MOL
InChI Key PMUMPMKPRNWOAG-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
3.76
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17IN2O2
MW 444.27
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.25 8.235 5.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5.68 nM 8.25 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 6.08 nM 8.22 Cytotoxicity against human melanoma cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0554-z NON-PROTEIN TARGET 4
8960558 10.1021/jm960623g Melanoma cell 1
8960558 10.1021/jm960623g Ovarian carcinoma cell 1
8960558 10.1021/jm960623g L1210 1

Data from ChEMBL 36 via Core Engine