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Compound Detail

CHEMBL4870132

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Cc1cc(C#CC=C2CCNCC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870132
Phase Preclinical
Structure Type MOL
InChI Key YOULKJBSTVLPEJ-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
5.16
ALogP
6
HBA
2
HBD
82.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N5O
MW 435.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.77

Activity Summary

EC50 8 meas. best 7.8
IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.8 6.6875 16.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 34090079
Human immunodeficiency virus 1 EC50 = 39.0 nM 7.41 Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... 34090079
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 130.0 nM 6.89 Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP ... 34090079
Human immunodeficiency virus 1 EC50 = 204.0 nM 6.69 Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 211.0 nM 6.68 Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 231.0 nM 6.64 Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 281.0 nM 6.55 Antiviral activity against HIV1 harboring RT Y181C mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 1267.0 nM 5.9 Antiviral activity against HIV1 harboring RT F227L/V106A mutant infected in huma... 34090079
Human immunodeficiency virus 1 EC50 = 1463.0 nM 5.83 Antiviral activity against HIV1 harboring RT RES056 mutant infected in human MT4... 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