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Compound Detail

CHEMBL241106

ARCHAZOLID A
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CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241106
Name ARCHAZOLID A
Phase Preclinical
Structure Type MOL
InChI Key CUYVVUGLFUIZAZ-YYRKZZGWSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

739.0
MW (Da)
9.06
ALogP
9
HBA
3
HBD
127.2
PSA (Ų)
0.19
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 C42H62N2O7S
MW 739.03
Aromatic Rings 1
Heavy Atoms 52
NP-Likeness 1.56

Activity Summary

IC50 7 meas. best 9.6
EC50 1 meas. best 6.7
Ki 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.6 9.0875 0.3 4
L929
CHEMBL612267
 IC50 9.09 9.09 0.8 1
P2X purinoceptor 3
CHEMBL2998
 IC50 7.07 7.07 86.1 1
Bile acid receptor
CHEMBL2047
 EC50 6.7 6.7 200.0 1
Neutrophil elastase
CHEMBL248
 IC50 6.45 6.45 352.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.01 6.01 967.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.253 nM 9.6 Growth inhibition of human 1321N1 cells incubated for 72 hrs by MTT assay 31990540
Unchecked IC50 = 0.47 nM 9.33 Inhibition of Nef protein-dependent MHC-1 HLA-A2 down modulation in human CD4 po... 38452116
Unchecked IC50 = 0.6 nM 9.22 Inhibition of tobacco hornworm midgut vacuolar ATPase V1/V0 holoenzyme 17239591
L929 IC50 = 0.81 nM 9.09 Growth inhibition of mouse L929 cells by MTT assay 17239591
Unchecked IC50 = 6.33 nM 8.2 Inhibition of Manduca sexta V-type proton ATPase assessed as reduction in inorga... 31990540
P2X purinoceptor 3 IC50 = 86.1 nM 7.07 Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular ... 31990540
Bile acid receptor EC50 = 200.0 nM 6.7 Agonist activity at farnesoid x receptor(unknown origin) 27240466
Neutrophil elastase IC50 = 352.0 nM 6.45 Inhibition of human leukocyte elastase assessed as reduction in pNA release usin... 31990540
Adenosine receptor A3 Ki = 967.0 nM 6.01 Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cel... 31990540

Literature References

PubMed DOI Target Context # Activities
23122818 10.1016/j.bmcl.2012.09.081 No relevant target 15
31990540 10.1021/acs.jmedchem.9b01887 Unchecked 4
38452116 10.1021/acs.jmedchem.3c01574 Unchecked 2
31990540 10.1021/acs.jmedchem.9b01887 P2X purinoceptor 3 2
31990540 10.1021/acs.jmedchem.9b01887 Adenosine receptor A1 1
17239591 10.1016/j.bmcl.2006.12.073 Unchecked 1
38452116 10.1021/acs.jmedchem.3c01574 ADMET 1
31990540 10.1021/acs.jmedchem.9b01887 P2Y purinoceptor 6 1
31990540 10.1021/acs.jmedchem.9b01887 P2Y purinoceptor 4 1
31990540 10.1021/acs.jmedchem.9b01887 P2Y purinoceptor 2 1
31990540 10.1021/acs.jmedchem.9b01887 P2Y purinoceptor 1 1
31990540 10.1021/acs.jmedchem.9b01887 Adenosine receptor A2b 1
31990540 10.1021/acs.jmedchem.9b01887 Adenosine receptor A2a 1
23122818 10.1016/j.bmcl.2012.09.081 V-type proton ATPase subunit C 1
31990540 10.1021/acs.jmedchem.9b01887 Peroxisome proliferator-activated receptor gamma 1
17239591 10.1016/j.bmcl.2006.12.073 L929 1
21513292 10.1021/np200036v L929 1
31990540 10.1021/acs.jmedchem.9b01887 Adenosine receptor A3 1
31990540 10.1021/acs.jmedchem.9b01887 Neutrophil elastase 1
27240466 10.1016/j.bmc.2016.05.020 Bile acid receptor 1

Data from ChEMBL 36 via Core Engine