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Compound Detail

CHEMBL3290363

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CCOC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290363
Phase Preclinical
Structure Type MOL
InChI Key XGWPJFFAOLLROJ-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
7.23
ALogP
5
HBA
1
HBD
73.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H28N2O4
MW 528.61
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -0.57

Activity Summary

EC50 10 meas. best 6.52
Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.52 6.4233 300.0 9
Unchecked
CHEMBL612545
 EC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against HIV-1 Ba-L infected in human MAGI-CCR5 cells assessed... 24856833
Human immunodeficiency virus 1 EC50 = 340.0 nM 6.47 Antiviral activity against HIV-1 01CM0005BBY subtype CRF02_AG infected in human ... 24856833
Human immunodeficiency virus 1 EC50 = 350.0 nM 6.46 Antiviral activity against HIV-1 91DJ263 subtype CRF02_AG infected in human PBMC... 24856833
Human immunodeficiency virus 1 EC50 = 350.0 nM 6.46 Antiviral activity against HIV-1 92UG001 subtype D infected in human PBMC assess... 24856833
Human immunodeficiency virus 1 EC50 = 370.0 nM 6.43 Antiviral activity against HIV-1 02CM0015BBY subtype CRF02_AG infected in human ... 24856833
Human immunodeficiency virus 1 EC50 = 390.0 nM 6.41 Antiviral activity against HIV-1 00UG_D26830M4 subtype D infected in human PBMC ... 24856833
Human immunodeficiency virus 1 EC50 = 410.0 nM 6.39 Antiviral activity against HIV-1 Ba-L subtype B infected in human PBMC assessed ... 24856833
Human immunodeficiency virus 1 EC50 = 430.0 nM 6.37 Antiviral activity against HIV-1 92BR014 subtype B infected in human PBMC assess... 24856833
Human immunodeficiency virus 1 EC50 = 500.0 nM 6.3 Antiviral activity against HIV-1 3B infected in human MAGI-CCR5 cells assessed a... 24856833
Unchecked EC50 = 700.0 nM 6.16 Inhibition of HIV1 HXB2 gp41-mediated cell-cell fusion between viral envelope-ex... 24856833
Unchecked Ki = 1000.0 nM 6.0 Binding affinity to HIV1 Envelope glycoprotein gp41 Fe(env2.0)3 using C18FL as p... 24856833

Literature References

PubMed DOI Target Context # Activities
24856833 10.1021/jm500344y Human immunodeficiency virus 1 16
24856833 10.1021/jm500344y ADMET 9
24856833 10.1021/jm500344y Unchecked 2
24856833 10.1021/jm500344y PBMC 1
24856833 10.1021/jm500344y No relevant target 1

Data from ChEMBL 36 via Core Engine