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Compound Detail

CHEMBL4875791

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CCC(=O)N1CCC(=CC#Cc2cc(C)c(Oc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875791
Phase Preclinical
Structure Type MOL
InChI Key QATHXYFKHKJGBX-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
5.81
ALogP
6
HBA
1
HBD
91.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H29N5O2
MW 491.60
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.05

Activity Summary

EC50 7 meas. best 7.66
IC50 1 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.66 6.67 22.0 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.53 5.53 2980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 34090079
Human immunodeficiency virus 1 EC50 = 57.0 nM 7.24 Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... 34090079
Human immunodeficiency virus 1 EC50 = 171.0 nM 6.77 Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 253.0 nM 6.6 Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 382.0 nM 6.42 Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 772.0 nM 6.11 Antiviral activity against HIV1 harboring RT Y181C mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 1296.0 nM 5.89 Antiviral activity against HIV1 harboring RT F227L/V106A mutant infected in huma... 34090079
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2980.0 nM 5.53 Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP ... 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 No relevant target 3
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
34090079 10.1016/j.bmc.2021.116239 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine