Compound Detail
CHEMBL317840
HAEMAPORPHYRIN Enter ChEMBL ID:
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CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL317840 |
| Name | HAEMAPORPHYRIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFKRXESVMDBTNQ-AMPAVEGJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
6.63
ALogP
6
HBA
6
HBD
172.4
PSA (Ų)
0.17
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
| Daudi CHEMBL614281 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| SiHa CHEMBL612542 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Raji CHEMBL614628 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
| NCI-H69 CHEMBL614805 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | IC50 | = | 1850.0 | nM | 5.73 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| Daudi | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human Daudi cells under deem light after 96 hrs by MTT assa... | 17993275 |
| K562 | IC50 | = | 44000.0 | nM | 4.36 | Cytotoxicity against human K562 cells under deem light after 96 hrs by MTT assay | 17993275 |
| SiHa | IC50 | = | 56000.0 | nM | 4.25 | Cytotoxicity against human SIHA cells under deem light after 96 hrs by MTT assay | 17993275 |
| Raji | IC50 | = | 57000.0 | nM | 4.24 | Cytotoxicity against human Raji cells under deem light after 96 hrs by MTT assay | 17993275 |
| NCI-H69 | IC50 | = | 70000.0 | nM | 4.16 | Cytotoxicity against human H69 cells under deem light after 96 hrs by MTT assay | 17993275 |
| HeLa | IC50 | = | 71000.0 | nM | 4.15 | Cytotoxicity against human HeLa 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 | 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 |
| 20014752 | 10.1021/tx900326k | Hepatotoxicity | 3 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 17993275 | 10.1016/j.bmcl.2007.10.069 | Daudi | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | Caco-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | ADMET | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine