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Compound Detail

CHEMBL369518

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

Basic Information

ChEMBL ID CHEMBL369518
Phase Preclinical
Structure Type MOL
InChI Key WXIJPLHCYXCOCR-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
4.88
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O
MW 398.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.48

Activity Summary

EC50 7 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.2 7.8714 0.6 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.63 nM 9.2 Effective concentration for the inhibition of wild type human immunodeficiency v... 15771449
Human immunodeficiency virus 1 EC50 = 3.16 nM 8.5 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Effective concentration against human immunodeficiency virus type 1 mutated at 2... 15771449
Human immunodeficiency virus 1 EC50 = 25.1 nM 7.6 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 31.6 nM 7.5 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 125.0 nM 6.9 Effective concentration against human immunodeficiency virus type 1 mutated at 2... 15771449

Literature References

PubMed DOI Target Context # Activities
15771449 10.1021/jm040838n Human immunodeficiency virus 1 10
15771449 10.1021/jm040838n ADMET 1

Data from ChEMBL 36 via Core Engine