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Compound Detail

CHEMBL242616

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Cc1cc(/C=C/C#N)cc(Cl)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242616
Phase Preclinical
Structure Type MOL
InChI Key NKAVAPDENJEDTD-NSCUHMNNSA-N
1
Targets
9
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
5.33
ALogP
6
HBA
2
HBD
97.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClN6
MW 386.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

EC50 9 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.0 8.9944 0.1 9

Pharmacokinetic Data

Parameter Value Units Species
AUC 910.0 ng.hr.mL-1 Rattus norvegicus
AUC 17600.0 ng.hr.mL-1 Canis lupus familiaris
Cmax 470.47 nM Rattus norvegicus
Cmax 2688.38 nM Canis lupus familiaris
T1/2 3.54 hr Rattus norvegicus
T1/2 14.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.1 nM 10.0 Antiviral activity against HIV1 LAI with RT K103N mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 0.4 nM 9.4 Antiviral activity against HIV1 LAI with RT L100I mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Antiviral activity against HIV1 LAI with RT F227C mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Antiviral activity against HIV1 LAI with RT F227C and V106A mutation in MT4 cell... 17223230
Human immunodeficiency virus 1 EC50 = 0.8 nM 9.1 Antiviral activity against wild type HIV1 LAI infected in MT4 cells by EGFP base... 17223230
Human immunodeficiency virus 1 EC50 = 2.3 nM 8.64 Antiviral activity against HIV1 LAI with RT Y188L mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 2.3 nM 8.64 Antiviral activity against HIV1 LAI with RT Y181C mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 4.1 nM 8.39 Antiviral activity against HIV1 LAI with RT K103N and Y181C mutation in MT4 cell... 17223230
Human immunodeficiency virus 1 EC50 = 6.6 nM 8.18 Antiviral activity against HIV1 LAI with RT L100I and K103N mutation in MT4 cell... 17223230

Literature References

PubMed DOI Target Context # Activities
17223230 10.1016/j.ejmech.2006.11.014 Human immunodeficiency virus 1 9
17223230 10.1016/j.ejmech.2006.11.014 Rattus norvegicus 3
17223230 10.1016/j.ejmech.2006.11.014 Canis familiaris 3
17223230 10.1016/j.ejmech.2006.11.014 Liver microsomes 2
17223230 10.1016/j.ejmech.2006.11.014 MT4 1
17223230 10.1016/j.ejmech.2006.11.014 Unchecked 1
17223230 10.1016/j.ejmech.2006.11.014 ADMET 1

Data from ChEMBL 36 via Core Engine