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Compound Detail

CHEMBL3290362

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

Basic Information

ChEMBL ID CHEMBL3290362
Phase Preclinical
Structure Type MOL
InChI Key NBBFKEGVAMAGBT-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
6.84
ALogP
5
HBA
1
HBD
73.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H26N2O4
MW 514.58
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -0.53

Activity Summary

EC50 10 meas. best 6.7
Ki 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.7 6.5122 200.0 9
Unchecked
CHEMBL612545
 EC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 Ki 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 200.0 nM 6.7 Inhibition of HIV1 HXB2 gp41-mediated cell-cell fusion between viral envelope-ex... 24856833
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV-1 Ba-L infected in human MAGI-CCR5 cells assessed... 24856833
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV-1 3B infected in human MAGI-CCR5 cells assessed a... 24856833
Human immunodeficiency virus 1 EC50 = 240.0 nM 6.62 Antiviral activity against HIV-1 02CM0015BBY subtype CRF02_AG infected in human ... 24856833
Human immunodeficiency virus 1 EC50 = 290.0 nM 6.54 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 00UG_D26830M4 subtype D infected in human PBMC ... 24856833
Human immunodeficiency virus 1 EC50 = 360.0 nM 6.44 Antiviral activity against HIV-1 Ba-L subtype B infected in human PBMC assessed ... 24856833
Human immunodeficiency virus 1 EC50 = 390.0 nM 6.41 Antiviral activity against HIV-1 91DJ263 subtype CRF02_AG infected in human PBMC... 24856833
Human immunodeficiency virus 1 EC50 = 400.0 nM 6.4 Antiviral activity against HIV-1 92UG001 subtype D infected in human PBMC assess... 24856833
Human immunodeficiency virus 1 EC50 = 460.0 nM 6.34 Antiviral activity against HIV-1 92BR014 subtype B infected in human PBMC assess... 24856833
Unchecked Ki = 600.0 nM 6.22 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