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Compound Detail

CHEMBL412927

MELITTIN
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CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL412927
Name MELITTIN
Phase Preclinical
Structure Type BOTH
InChI Key VDXZNPDIRNWWCW-JFTDCZMZSA-N
12
Targets
20
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

2846.5
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C131H229N39O31
MW 2846.51

Activity Summary

IC50 20 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HK-2
CHEMBL4296428
 IC50 6.1 6.1 802.0 1
HeLa
CHEMBL399
 IC50 6.03 5.875 934.0 2
Erythrocyte
CHEMBL4296518
 IC50 6.02 6.02 960.0 1
RAW264.7
CHEMBL612557
 IC50 5.89 5.76 1300.0 3
Unchecked
CHEMBL612545
 IC50 5.83 5.5725 1490.0 4
MCF7
CHEMBL387
 IC50 5.75 5.75 1793.0 1
A549
CHEMBL392
 IC50 5.74 5.74 1827.0 1
ADMET
CHEMBL612558
 IC50 5.66 5.425 2200.0 2
HEK-293T
CHEMBL3706568
 IC50 5.61 5.61 2484.0 1
HepG2
CHEMBL395
 IC50 5.6 5.6 2500.0 1
Caco-2
CHEMBL614058
 IC50 5.35 5.35 4500.0 1
HUVEC
CHEMBL613979
 IC50 4.89 4.82 13000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06 hr Bos taurus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HK-2 IC50 = 802.0 nM 6.1 Cytotoxicity against HK-2 cells assessed as inhibition of cell growth incubated ... 38795519
HeLa IC50 = 934.0 nM 6.03 Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu... 38795519
Erythrocyte IC50 = 960.0 nM 6.02 Hemolytic activity against human RBC after 1 hr 30387611
RAW264.7 IC50 = 1300.0 nM 5.89 Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth ... 35294199
Unchecked IC50 = 1490.0 nM 5.83 Cytotoxicity against human glomerular mesangial cells incubated for 12 hrs by MT... 34180670
Unchecked IC50 = 1560.0 nM 5.81 Cytotoxicity against RG cells (unknown origin) assessed as inhibition of cell gr... 38795519
MCF7 IC50 = 1793.0 nM 5.75 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... 38795519
A549 IC50 = 1827.0 nM 5.74 Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... 38795519
HeLa IC50 = 1900.0 nM 5.72 Cytotoxicity against human HeLa cells after 1 hr by MTS/PMS assay 24601601
RAW264.7 IC50 = 1940.0 nM 5.71 Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth ... 35294199
RAW264.7 IC50 = 2094.0 nM 5.68 Cytotoxicity against mouse RAW264.7 cells assessed as cell death after 18 to 24 ... 30742437
ADMET IC50 = 2200.0 nM 5.66 Cytotoxicity against rat IEC-6 cells after 1 hr by MTS/PMS assay 24601601
HEK-293T IC50 = 2484.0 nM 5.61 Cytotoxicity against HEK293T cells assessed as cell death after 18 to 24 hrs by ... 30742437
HepG2 IC50 = 2500.0 nM 5.6 Cytotoxicity against human HepG2 cells after 1 hr by MTS/PMS assay 24601601
Unchecked IC50 = 2865.0 nM 5.54 Cytotoxicity against IPECJ2 cells assessed as cell death after 18 to 24 hrs by M... 30742437
Caco-2 IC50 = 4500.0 nM 5.35 Cytotoxicity against human Caco2 cells after 1 hr by MTS/PMS assay 24601601
ADMET IC50 = 6400.0 nM 5.19 Cytotoxicity against mouse NIH/3T3 cells after 1 hr by MTS/PMS assay 24601601
Unchecked IC50 = 7840.0 nM 5.11 Inhibition of F1F0-ATP synthase in Escherichia coli 31493745
HUVEC IC50 = 13000.0 nM 4.89 Antiangiogenic activity against VEGFA-stimulated capillary differentiation in HU... 23110475
HUVEC IC50 = 18000.0 nM 4.75 Antiangiogenic activity against VEGFA-stimulated cell proliferation in HUVEC aft... 23110475

Literature References

PubMed DOI Target Context # Activities
30742437 10.1021/acs.jmedchem.8b01348 Escherichia coli 35
29648811 10.1021/acs.jmedchem.7b01729 Candida albicans 34
31276398 10.1021/acs.jmedchem.9b00288 Escherichia coli 25
33422980 10.1016/j.ejmech.2020.113138 Staphylococcus aureus 25
30958004 10.1021/acs.jmedchem.9b00149 Escherichia coli 21
28002968 10.1021/acs.jmedchem.6b00922 ADMET 20
31276398 10.1021/acs.jmedchem.9b00288 Staphylococcus aureus 20
23110475 10.1021/np300446c HUVEC 19
28230992 10.1021/acs.jmedchem.6b01457 Pseudomonas aeruginosa 17
30958004 10.1021/acs.jmedchem.9b00149 ADMET 16
29648811 10.1021/acs.jmedchem.7b01729 Escherichia coli 16
32706256 10.1021/acs.jmedchem.0c00583 Staphylococcus aureus 16
32706256 10.1021/acs.jmedchem.0c00583 Escherichia coli 15
30958004 10.1021/acs.jmedchem.9b00149 Staphylococcus aureus 14
30742437 10.1021/acs.jmedchem.8b01348 Pseudomonas aeruginosa 13
32706256 10.1021/acs.jmedchem.0c00583 ADMET 12
36510819 10.1021/acs.jmedchem.2c01604 Unchecked 10
30958004 10.1021/acs.jmedchem.9b00149 Candida albicans 10
30742437 10.1021/acs.jmedchem.8b01348 Unchecked 9
36549113 10.1016/j.ejmech.2022.115029 Staphylococcus aureus 9

Data from ChEMBL 36 via Core Engine