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Compound Detail

CHEMBL269813

HEMATOPORPHYRIN PROPYLETHER ETHANOLAMIDE
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CCCOC(C)C1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCO)C(CCC(=O)NCCO)=C4C)c(C)c3C(C)OCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269813
Name HEMATOPORPHYRIN PROPYLETHER ETHANOLAMIDE
Phase Preclinical
Structure Type MOL
InChI Key UOIUQVPOPUKYOJ-OKYITIEZSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

769.0
MW (Da)
7.03
ALogP
8
HBA
6
HBD
174.5
PSA (Ų)
0.08
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H60N6O6
MW 769.00
Aromatic Rings 3
Heavy Atoms 56
NP-Likeness 0.05

Activity Summary

IC50 8 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.92 4.86 12000.0 2
HeLa
CHEMBL399
 IC50 4.68 4.68 21000.0 1
Raji
CHEMBL614628
 IC50 4.68 4.68 21000.0 1
K562
CHEMBL385
 IC50 4.66 4.66 22000.0 1
Daudi
CHEMBL614281
 IC50 4.66 4.66 22000.0 1
NCI-H69
CHEMBL614805
 IC50 4.66 4.66 22000.0 1
SiHa
CHEMBL612542
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 12000.0 nM 4.92 Cytotoxicity against human MDA-MB cells under deem light after 96 hrs by MTT ass... 17993275
NON-PROTEIN TARGET IC50 = 16000.0 nM 4.8 Cytotoxicity against human 2780.9S cells under deem light after 96 hrs by MTT as... 17993275
Raji IC50 = 21000.0 nM 4.68 Cytotoxicity against human Raji cells under deem light after 96 hrs by MTT assay 17993275
HeLa IC50 = 21000.0 nM 4.68 Cytotoxicity against human HeLa cells under deem light after 96 hrs by MTT assay 17993275
K562 IC50 = 22000.0 nM 4.66 Cytotoxicity against human K562 cells under deem light after 96 hrs by MTT assay 17993275
NCI-H69 IC50 = 22000.0 nM 4.66 Cytotoxicity against human H69 cells under deem light after 96 hrs by MTT assay 17993275
Daudi IC50 = 22000.0 nM 4.66 Cytotoxicity against human Daudi cells under deem light after 96 hrs by MTT assa... 17993275
SiHa IC50 = 44000.0 nM 4.36 Cytotoxicity against human SIHA 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 18
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 Raji 6
17993275 10.1016/j.bmcl.2007.10.069 HeLa 6
17993275 10.1016/j.bmcl.2007.10.069 NCI-H69 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