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Compound Detail

CHEMBL4779623

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CCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCOCCOCCOCCCNC(=O)Cc1cccc(I)c1)[C@@H](CCC(=O)OC)[C@@H]3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779623
Phase Preclinical
Structure Type MOL
InChI Key BXDVMQNWZNKWJJ-XECZJCAASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

1173.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H81IN6O10
MW 1173.24

Activity Summary

IC50 2 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UMUC3
CHEMBL612799
 IC50 8.17 8.17 6.8 1
FaDu
CHEMBL612250
 IC50 7.81 7.81 15.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UMUC3 IC50 = 6.8 nM 8.17 Photosensitizing activity in human UMUC3 cells assessed as reduction in cell via... 33400524
FaDu IC50 = 15.4 nM 7.81 Photosensitizing activity in human FaDu cells assessed as reduction in cell viab... 33400524

Literature References

PubMed DOI Target Context # Activities
33400524 10.1021/acs.jmedchem.0c01735 UMUC3 1
33400524 10.1021/acs.jmedchem.0c01735 FaDu 1

Data from ChEMBL 36 via Core Engine