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Compound Detail

CHEMBL4860247

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Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2CC(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860247
Phase Preclinical
Structure Type MOL
InChI Key IDNPBYCFAWFZOQ-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
4.19
ALogP
9
HBA
1
HBD
129.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N7O3
MW 507.55
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.51

Activity Summary

EC50 8 meas. best 8.23
IC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.23 7.2938 5.9 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.81 6.81 155.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 397.0 mL.min-1.kg-1 Homo sapiens
T1/2 0.05167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.9 nM 8.23 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 6.8 nM 8.17 Antiviral activity against HIV1 harboring reverse transcriptase E138K mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 7.7 nM 8.11 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 34496571
Human immunodeficiency virus 1 EC50 = 56.7 nM 7.25 Antiviral activity against HIV1 harboring reverse transcriptase Y188L mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 146.0 nM 6.84 Antiviral activity against HIV1 harboring reverse transcriptase F227L/V106A doub... 34496571
Human immunodeficiency virus 1 EC50 = 148.0 nM 6.83 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 154.0 nM 6.81 Antiviral activity against HIV1 harboring reverse transcriptase L100I mutant inf... 34496571
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 155.0 nM 6.81 Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as tem... 34496571
Human immunodeficiency virus 1 EC50 = 782.0 nM 6.11 Antiviral activity against HIV1 RES056 infected in human MT4 cells assessed as p... 34496571

Literature References

PubMed DOI Target Context # Activities
34496571 10.1021/acs.jmedchem.1c00987 Human immunodeficiency virus 1 9
34496571 10.1021/acs.jmedchem.1c00987 ADMET 4
34496571 10.1021/acs.jmedchem.1c00987 MT4 1
34496571 10.1021/acs.jmedchem.1c00987 Human immunodeficiency virus type 1 reverse transcriptase 1
34496571 10.1021/acs.jmedchem.1c00987 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine