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Compound Detail

CHEMBL4848195

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Cc1cc(C#CC=C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848195
Phase Preclinical
Structure Type MOL
InChI Key YLNOAJBUDUULHV-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

570.6
MW (Da)
6.98
ALogP
8
HBA
1
HBD
117.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H30N6O3
MW 570.65
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.29

Activity Summary

EC50 7 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.73 5.6214 187.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 187.0 nM 6.73 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 34090079
Human immunodeficiency virus 1 EC50 = 510.0 nM 6.29 Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... 34090079
Human immunodeficiency virus 1 EC50 = 2149.0 nM 5.67 Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 2772.0 nM 5.56 Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 5332.0 nM 5.27 Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 5550.0 nM 5.26 Antiviral activity against HIV1 harboring RT Y181C mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 26748.0 nM 4.57 Antiviral activity against HIV1 harboring RT F227L/V106A mutant infected in huma... 34090079

Literature References

PubMed DOI Target Context # Activities
34090079 10.1016/j.bmc.2021.116239 Human immunodeficiency virus 1 8
34090079 10.1016/j.bmc.2021.116239 MT4 1
34090079 10.1016/j.bmc.2021.116239 ADMET 1
34090079 10.1016/j.bmc.2021.116239 Unchecked 1

Data from ChEMBL 36 via Core Engine