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Compound Detail

CHEMBL2012795

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Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012795
Phase Preclinical
Structure Type MOL
InChI Key SCAYDIVCVMZLRY-ONEGZZNKSA-N
1
Targets
8
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
5.32
ALogP
6
HBA
3
HBD
115.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O2
MW 410.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.32

Activity Summary

EC50 8 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.44 8.895 0.4 8

Pharmacokinetic Data

Parameter Value Units Species
CL 230.0 mL.min-1.g-1 Homo sapiens
CL 83.0 mL.min-1.g-1 Rattus norvegicus
CL 230.0 mL.min-1.g-1 Homo sapiens
T1/2 0.5 hr Homo sapiens
T1/2 1.4 hr Rattus norvegicus
T1/2 0.5033 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.36 nM 9.44 Antiviral activity against multi-reverse transcriptase-resistant Human immunodef... 22406117
Human immunodeficiency virus 1 EC50 = 0.4 nM 9.4 Antiviral activity against multidrug-resistant HIV-1 RTMDR infected in human TZM... 22856541
Human immunodeficiency virus 1 EC50 = 0.53 nM 9.28 Antiviral activity against Human immunodeficiency virus 1 NL4-3 infected in huma... 22406117
Human immunodeficiency virus 1 EC50 = 0.53 nM 9.28 Antiviral activity against HIV-1 NL4-3 infected in human TZM-bl cells assessed a... 22856541
Human immunodeficiency virus 1 EC50 = 3.4 nM 8.47 Antiviral activity against Human immunodeficiency virus 1 harboring reverse tran... 22406117
Human immunodeficiency virus 1 EC50 = 3.4 nM 8.47 Antiviral activity against HIV-1 harboring reverse transcriptase K101E mutant in... 22856541
Human immunodeficiency virus 1 EC50 = 3.9 nM 8.41 Antiviral activity against Human immunodeficiency virus 1 harboring reverse tran... 22406117
Human immunodeficiency virus 1 EC50 = 3.9 nM 8.41 Antiviral activity against HIV-1 harboring reverse transcriptase E138K mutant in... 22856541

Literature References

PubMed DOI Target Context # Activities
22856541 10.1021/jm3007678 Human immunodeficiency virus 1 7
22406117 10.1016/j.bmcl.2012.02.055 Human immunodeficiency virus 1 4
22406117 10.1016/j.bmcl.2012.02.055 Liver microsomes 4
22856541 10.1021/jm3007678 No relevant target 3
22406117 10.1016/j.bmcl.2012.02.055 No relevant target 2
22856541 10.1021/jm3007678 Liver microsomes 2
22406117 10.1016/j.bmcl.2012.02.055 ADMET 1
22406117 10.1016/j.bmcl.2012.02.055 Unchecked 1
22856541 10.1021/jm3007678 Unchecked 1
22856541 10.1021/jm3007678 ADMET 1

Data from ChEMBL 36 via Core Engine