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Compound Detail

CHEMBL4857180

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Cc1cc(/C=C/C#N)cc(C)c1Nc1cc(N)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857180
Phase Preclinical
Structure Type MOL
InChI Key PASNJBUNTUEUAJ-ONEGZZNKSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.57
ALogP
7
HBA
3
HBD
123.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N7
MW 381.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

EC50 8 meas. best 9.0
IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 8.1713 1.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 34090079
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... 34090079
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against HIV1 harboring RT Y181C mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 harboring RT RES056 mutant infected in human MT4... 34090079
Human immunodeficiency virus 1 EC50 = 79.0 nM 7.1 Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 82.0 nM 7.09 Antiviral activity against HIV1 harboring RT F227L/V106A mutant infected in huma... 34090079
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 230.0 nM 6.64 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 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