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Compound Detail

CHEMBL192069

CENTANAMYCIN
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COc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCCl)[nH]c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192069
Name CENTANAMYCIN
Phase Preclinical
Structure Type MOL
InChI Key MNFPZBOQEWMBOK-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
4.96
ALogP
5
HBA
3
HBD
98.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN3O4
MW 453.93
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

IC50 12 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.74 8.74 1.8 2
Trypanosoma brucei
CHEMBL612849
 IC50 8.72 8.72 1.9 1
Leishmania donovani
CHEMBL367
 IC50 7.89 7.89 13.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.57 7.57 27.0 1
K562
CHEMBL385
 IC50 7.35 7.35 45.0 1
L1210
CHEMBL386
 IC50 7.26 7.005 55.0 2
P815
CHEMBL614226
 IC50 7.17 7.17 68.0 2
Unchecked
CHEMBL612545
 IC50 6.82 6.82 150.0 1
Leishmania mexicana
CHEMBL612880
 IC50 5.99 5.99 1024.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.8 nM 8.74 Antimicrobial activity against Plasmodium falciparum infected in human erythrocy... 20579889
Plasmodium falciparum IC50 = 1.8 nM 8.74 Antimalarial activity against Plasmodium falciparum gametocytes 23075290
Trypanosoma brucei IC50 = 1.9 nM 8.72 Antimicrobial activity against procyclic form of Trypanosoma brucei 427 assessed... 20579889
Leishmania donovani IC50 = 13.0 nM 7.89 Antimicrobial activity against promastigotes of Leishmania donovani assessed as ... 20579889
NON-PROTEIN TARGET IC50 = 27.0 nM 7.57 Cytotoxicity against mouse B16F0 cells after 3 days by MTT assay 20579889
K562 IC50 = 45.0 nM 7.35 The concentration required for inhibiting the growth of the human K562 chronic m... 15916443
L1210 IC50 = 55.0 nM 7.26 Cytotoxicity against mouse L1210 cells after 3 days by MTT assay 20579889
P815 IC50 = 68.0 nM 7.17 The concentration required for inhibiting the growth of the murine P815 mastocyt... 15916443
P815 IC50 = 68.0 nM 7.17 Cytotoxicity against mouse P815 cells after 3 days 16919946
Unchecked IC50 = 150.0 nM 6.82 The concentration required for inhibiting the growth of the murine B16-F0 melano... 15916443
L1210 IC50 = 180.0 nM 6.75 The concentration required for inhibiting the growth of the murine L1210 leukemi... 15916443
Leishmania mexicana IC50 = 1024.0 nM 5.99 Antimicrobial activity against promastigotes of Leishmania mexicana assessed as ... 20579889

Literature References

PubMed DOI Target Context # Activities
15916443 10.1021/jm050179u NON-PROTEIN TARGET 3
23075290 10.1021/jm3005898 Plasmodium berghei 2
15916443 10.1021/jm050179u K562 2
15916443 10.1021/jm050179u HCC 2998 1
15916443 10.1021/jm050179u SF-295 1
15916443 10.1021/jm050179u SF-268 1
23075290 10.1021/jm3005898 Plasmodium falciparum 1
15916443 10.1021/jm050179u KM12 1
15916443 10.1021/jm050179u HT-29 1
15916443 10.1021/jm050179u HCT-15 1
15916443 10.1021/jm050179u HCT-116 1
15916443 10.1021/jm050179u L1210 1
15916443 10.1021/jm050179u COLO 205 1
15916443 10.1021/jm050179u NCI-H522 1
15916443 10.1021/jm050179u NCI-H460 1
15916443 10.1021/jm050179u NCI-H322M 1
15916443 10.1021/jm050179u NCI-H23 1
15916443 10.1021/jm050179u NCI-H226 1
15916443 10.1021/jm050179u HOP-92 1
15916443 10.1021/jm050179u HOP-62 1

Data from ChEMBL 36 via Core Engine