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Compound Detail

CHEMBL504821

METHYL PHEOPHORBIDE A
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C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504821
Name METHYL PHEOPHORBIDE A
Phase Preclinical
Structure Type MOL
InChI Key IWKYEJKHXKRZIJ-FQCHGZAQSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

606.7
MW (Da)
7.21
ALogP
7
HBA
2
HBD
127.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H38N4O5
MW 606.72
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 1.35

Activity Summary

IC50 3 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.74 5.67 182.0 2
Daudi
CHEMBL614281
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 182.0 nM 6.74 Photosensitizing activity against human HeLa cells assessed as reduction in cell... 25797162
HeLa IC50 = 25000.0 nM 4.6 Cytotoxicity against human HeLa cells under deem light after 96 hrs by MTT assay 17993275
Daudi IC50 = 25000.0 nM 4.6 Cytotoxicity against human Daudi cells under deem light after 96 hrs by MTT assa... 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 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
11473423 10.1021/np000595b Unchecked 4
25797162 10.1016/j.bmc.2015.03.021 HeLa 2
11473423 10.1021/np000595b 1A9 1
11473423 10.1021/np000595b NON-PROTEIN TARGET 1
11473423 10.1021/np000595b A549 1
11473423 10.1021/np000595b MCF7 1
11473423 10.1021/np000595b HCT-8 1
11473423 10.1021/np000595b SK-MEL 1
11473423 10.1021/np000595b KB 1
17993275 10.1016/j.bmcl.2007.10.069 Daudi 1

Data from ChEMBL 36 via Core Engine