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Compound Detail

CHEMBL295292

MICHELLAMINE A
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COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295292
Name MICHELLAMINE A
Phase Preclinical
Structure Type MOL
InChI Key GMLBVLXDRNJFGR-MOUTVQLLSA-N
10
Targets
48
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

756.9
MW (Da)
9.05
ALogP
10
HBA
8
HBD
163.9
PSA (Ų)
0.09
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C46H48N2O8
MW 756.90
Aromatic Rings 6
Heavy Atoms 56
NP-Likeness 1.02

Activity Summary

EC50 39 meas. best 6.0
IC50 9 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.0 5.066 1000.0 5
CEM-SS
CHEMBL614548
 EC50 6.0 5.233 1000.0 23
MT2
CHEMBL614184
 EC50 5.3 4.9925 5000.0 4
PBL
CHEMBL614233
 EC50 5.3 5.3 5000.0 1
PMC
CHEMBL614141
 EC50 5.0 5.0 10000.0 1
LDV-7 cell line
CHEMBL614079
 EC50 4.89 4.89 13000.0 1
CCRF-CEM
CHEMBL382
 EC50 4.64 4.64 23000.0 1
AA5
CHEMBL614259
 EC50 4.48 4.48 33000.0 1
C-344 cell line
CHEMBL614371
 EC50 4.41 4.41 39000.0 1
CEM-SS
CHEMBL614548
 IC50 4.38 4.38 42000.0 1
C8166
CHEMBL614533
 EC50 4.06 4.06 88000.0 1
LDV-7 cell line
CHEMBL614079
 IC50 4.0 4.0 100000.0 1
MT2
CHEMBL614184
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 1000.0 nM 6.0 Anti -HIV activity was measured against CEM-SS/HIV-1 (NIH-DZ) 8021914
Human immunodeficiency virus 1 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV1 in human CEM-SS cells assessed as inhibition of ... 11430019
CEM-SS EC50 = 1000.0 nM 6.0 Anti-HIV activity was measured against HIV-1,IIIB laboratory strains in CEM-SS c... 8021914
CEM-SS EC50 = 2000.0 nM 5.7 Anticytopathic activity was measured against HIV-2(CBL-20 strain) in CEM-SS huma... 8021914
CEM-SS EC50 = 2000.0 nM 5.7 Anti-HIV activity was measured against HIV-2 CBL-20 laboratory strains in CEM-SS... 8021914
CEM-SS EC50 = 2000.0 nM 5.7 Anticytopathic activity was measured against HIV-2(CBL-20 strain) in CEM-SS huma... 8021914
CEM-SS EC50 = 3000.0 nM 5.52 Anti-HIV activity was measured against HIV-1 Lymphotropic G clinical isolates in... 8021914
CEM-SS EC50 = 3000.0 nM 5.52 Anti-HIV activity was measured against HIV-1 Lymphotropic MCK clinical isolates ... 8021914
CEM-SS EC50 = 4000.0 nM 5.4 Anti-HIV activity was measured against HIV-1,LAV laboratory strains in CEM-SS ce... 8021914
MT2 EC50 = 5000.0 nM 5.3 Anti-HIV activity was measured against drug resistant HIV-1 G9106 in MT-2 cells 8021914
PBL EC50 = 5000.0 nM 5.3 Anti -HIV activity was measured against PBLs/HIV-1 (WEJO) 8021914
CEM-SS EC50 = 5000.0 nM 5.3 Anti-HIV activity was measured against HIV-2 NIH-DZ strain laboratory strains in... 8021914
CEM-SS EC50 = 6000.0 nM 5.22 Anti-HIV activity was measured against HIV-1 Promonocytropic TPI clinical isolat... 8021914
MT2 EC50 = 6000.0 nM 5.22 Anti -HIV activity was measured against MT-2/HIV-2(NIH-DZ) 8021914
Human immunodeficiency virus 1 EC50 = 6000.0 nM 5.22 Antiviral activity against HIV1 RF infected in human CEM-SS cells 9249970
CEM-SS EC50 = 7000.0 nM 5.16 Anti-HIV activity was measured against HIV-2 MS laboratory strains in CEM-SS cel... 8021914
MT2 EC50 = 9000.0 nM 5.05 Anti-HIV activity was measured against drug resistant HIV-1 A17 in MT-2 cells 8021914
PMC EC50 = 10000.0 nM 5.0 Anti -HIV activity was measured against PMCs/HIV-1(Ba-L) 8021914
CEM-SS EC50 = 10000.0 nM 5.0 Anti-HIV activity was measured against HIV-1 Promonocytropic 214 clinical isolat... 8021914
CEM-SS EC50 = 10000.0 nM 5.0 Anticytopathic activity was measured against HIV-2(CBL-20 strain) in CEM-SS huma... 8021914

Literature References

PubMed DOI Target Context # Activities
8021914 10.1021/jm00038a003 CEM-SS 25
8021914 10.1021/jm00038a003 MT2 6
25127465 10.1016/j.bmc.2014.07.035 Unchecked 5
9249970 10.1021/np9700679 Human immunodeficiency virus 1 4
25127465 10.1016/j.bmc.2014.07.035 Phospho-N-acetylmuramoyl-pentapeptide-transferase 3
8021914 10.1021/jm00038a003 CCRF-CEM 2
8021914 10.1021/jm00038a003 AA5 2
8021914 10.1021/jm00038a003 PBL 2
8021914 10.1021/jm00038a003 PMC 2
8021914 10.1021/jm00038a003 LDV-7 cell line 2
8021914 10.1021/jm00038a003 C8166 2
8021914 10.1021/jm00038a003 C-344 cell line 2
11430019 10.1021/np0003995 Human immunodeficiency virus 1 1
11430019 10.1021/np0003995 ADMET 1
9249970 10.1021/np9700679 CEM-SS 1
25127465 10.1016/j.bmc.2014.07.035 Micrococcus flavus 1
25127465 10.1016/j.bmc.2014.07.035 Pseudomonas putida 1
25127465 10.1016/j.bmc.2014.07.035 Escherichia coli 1
25127465 10.1016/j.bmc.2014.07.035 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine