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Compound Detail

CHEMBL1173035

MAYAMYCIN
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CN[C@@H]1C[C@H](c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)O[C@H](C)[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173035
Name MAYAMYCIN
Phase Preclinical
Structure Type MOL
InChI Key AQNPJKKYGQVMOS-BMHLXIAXSA-N
13
Targets
19
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
3.09
ALogP
8
HBA
5
HBD
136.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO7
MW 477.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.78

Activity Summary

IC50 19 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.705 130.0 6
HepG2
CHEMBL395
 IC50 6.7 6.7 200.0 1
HT-29
CHEMBL384
 IC50 6.52 6.52 300.0 1
Staphylococcus epidermidis
CHEMBL353
 IC50 6.51 6.51 310.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.9 5.75 1250.0 2
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.6 5.6 2500.0 1
Klebsiella pneumoniae
CHEMBL350
 IC50 5.6 5.6 2500.0 1
Brevibacterium epidermidis
CHEMBL1169591
 IC50 5.13 5.13 7450.0 1
Bacillus subtilis
CHEMBL359
 IC50 5.1 5.1 8000.0 1
Mammaliicoccus lentus
CHEMBL613149
 IC50 5.1 5.1 8000.0 1
Dermabacter hominis
CHEMBL1169592
 IC50 5.08 5.08 8400.0 1
Xanthomonas campestris
CHEMBL612276
 IC50 4.52 4.52 30000.0 1
Cutibacterium acnes
CHEMBL612639
 IC50 4.51 4.51 31200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Cytotoxicity against human MEXF 462NL cells after 24 hrs by CellTiter-BlueCell v... 20545334
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Cytotoxicity against human PAXF 1657L cells after 24 hrs by CellTiter-BlueCell v... 20545334
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Cytotoxicity against human LXFL529 cells after 24 hrs by CellTiter-BlueCell viab... 20545334
HepG2 IC50 = 200.0 nM 6.7 Cytotoxicity against human HepG2 cells after 24 hrs by CellTiter-BlueCell viabil... 20545334
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Cytotoxicity against human GXF251L cells after 24 hrs by CellTiter-BlueCell viab... 20545334
NON-PROTEIN TARGET IC50 = 290.0 nM 6.54 Cytotoxicity against human MAXF 401NL cells after 24 hrs by CellTiter-BlueCell v... 20545334
HT-29 IC50 = 300.0 nM 6.52 Cytotoxicity against human HT-29 cells after 24 hrs by CellTiter-BlueCell viabil... 20545334
Staphylococcus epidermidis IC50 = 310.0 nM 6.51 Antibacterial activity against Staphylococcus epidermidis after 48 hrs by microt... 20545334
NON-PROTEIN TARGET IC50 = 330.0 nM 6.48 Cytotoxicity against human RXF 486L cells after 24 hrs by CellTiter-BlueCell via... 20545334
Staphylococcus aureus IC50 = 1250.0 nM 5.9 Antibacterial activity against methicillin-resistant Staphylococcus aureus after... 20545334
Klebsiella pneumoniae IC50 = 2500.0 nM 5.6 Antibacterial activity against Klebsiella pneumoniae after 48 hrs by microtiter ... 20545334
Pseudomonas aeruginosa IC50 = 2500.0 nM 5.6 Antibacterial activity against Pseudomonas aeruginosa DSM 50071 after 48 hrs by ... 20545334
Staphylococcus aureus IC50 = 2500.0 nM 5.6 Antibacterial activity against Staphylococcus aureus ATCC 12600 after 48 hrs by ... 20545334
Brevibacterium epidermidis IC50 = 7450.0 nM 5.13 Antibacterial activity against Brevibacterium epidermidis DSM 20660 after 48 hrs... 20545334
Bacillus subtilis IC50 = 8000.0 nM 5.1 Antibacterial activity against Bacillus subtilis DSM 347 after 48 hrs by microti... 20545334
Mammaliicoccus lentus IC50 = 8000.0 nM 5.1 Antibacterial activity against Staphylococcus lentus DSM 6672 after 48 hrs by mi... 20545334
Dermabacter hominis IC50 = 8400.0 nM 5.08 Antibacterial activity against Dermabacter hominis DSM 7083 after 48 hrs by micr... 20545334
Xanthomonas campestris IC50 = 30000.0 nM 4.52 Antibacterial activity against Xanthomonas campestris DSM 2405 after 48 hrs by m... 20545334
Cutibacterium acnes IC50 = 31200.0 nM 4.51 Antibacterial activity against Propionibacterium acnes DSM 1897 after 48 hrs by ... 20545334

Literature References

PubMed DOI Target Context # Activities
20545334 10.1021/np100135b NON-PROTEIN TARGET 6
20545334 10.1021/np100135b Staphylococcus aureus 2
20545334 10.1021/np100135b Bacillus subtilis 1
20545334 10.1021/np100135b Brevibacterium epidermidis 1
20545334 10.1021/np100135b Dermabacter hominis 1
20545334 10.1021/np100135b Klebsiella pneumoniae 1
20545334 10.1021/np100135b Cutibacterium acnes 1
20545334 10.1021/np100135b Pseudomonas aeruginosa 1
20545334 10.1021/np100135b Staphylococcus epidermidis 1
20545334 10.1021/np100135b Mammaliicoccus lentus 1
20545334 10.1021/np100135b Xanthomonas campestris 1
20545334 10.1021/np100135b HepG2 1
20545334 10.1021/np100135b HT-29 1

Data from ChEMBL 36 via Core Engine