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Compound Detail

CHEMBL257049

PHEOPHORBIDE A ETHANOLAMIDE
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C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCO)C(CCC(=O)OC)C3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257049
Name PHEOPHORBIDE A ETHANOLAMIDE
Phase Preclinical
Structure Type MOL
InChI Key VVHJUCWECWNANF-ZDGGHJJRSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

667.8
MW (Da)
6.19
ALogP
8
HBA
4
HBD
159.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H45N5O6
MW 667.81
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness 0.75

Activity Summary

IC50 8 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.46 4.46 35000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.46 4.46 35000.0 2
HeLa
CHEMBL399
 IC50 4.46 4.46 35000.0 1
SiHa
CHEMBL612542
 IC50 4.46 4.46 35000.0 1
Daudi
CHEMBL614281
 IC50 4.46 4.46 35000.0 1
Raji
CHEMBL614628
 IC50 4.46 4.46 35000.0 1
NCI-H69
CHEMBL614805
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 35000.0 nM 4.46 Cytotoxicity against human 2780.9S cells under deem light after 96 hrs by MTT as... 17993275
SiHa IC50 = 35000.0 nM 4.46 Cytotoxicity against human SIHA cells under deem light after 96 hrs by MTT assay 17993275
Raji IC50 = 35000.0 nM 4.46 Cytotoxicity against human Raji cells under deem light after 96 hrs by MTT assay 17993275
NON-PROTEIN TARGET IC50 = 35000.0 nM 4.46 Cytotoxicity against human MDA-MB cells under deem light after 96 hrs by MTT ass... 17993275
K562 IC50 = 35000.0 nM 4.46 Cytotoxicity against human K562 cells under deem light after 96 hrs by MTT assay 17993275
HeLa IC50 = 35000.0 nM 4.46 Cytotoxicity against human HeLa cells under deem light after 96 hrs by MTT assay 17993275
Daudi IC50 = 35000.0 nM 4.46 Cytotoxicity against human Daudi cells under deem light after 96 hrs by MTT assa... 17993275
NCI-H69 IC50 = 55000.0 nM 4.26 Cytotoxicity against human H69 cells under deem light after 96 hrs by MTT assay 17993275

Literature References

PubMed DOI Target Context # Activities
17993275 10.1016/j.bmcl.2007.10.069 NON-PROTEIN TARGET 17
17993275 10.1016/j.bmcl.2007.10.069 SiHa 6
17993275 10.1016/j.bmcl.2007.10.069 K562 6
17993275 10.1016/j.bmcl.2007.10.069 NCI-H69 6
17993275 10.1016/j.bmcl.2007.10.069 Raji 6
17993275 10.1016/j.bmcl.2007.10.069 HeLa 6
17993275 10.1016/j.bmcl.2007.10.069 ADMET 4
17993275 10.1016/j.bmcl.2007.10.069 Daudi 1

Data from ChEMBL 36 via Core Engine