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Compound Detail

CHEMBL368555

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Cc1cc(-c2ccc(C#N)o2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368555
Phase Preclinical
Structure Type MOL
InChI Key FHAXYWOKFQRSHK-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
5.58
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.44
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 C24H18N6O
MW 406.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.27

Activity Summary

EC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.4 7.525 4.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Effective concentration for the inhibition of wild type human immunodeficiency v... 15771449
Human immunodeficiency virus 1 EC50 = 7.95 nM 8.1 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 2... 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 = 31.6 nM 7.5 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 2... 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 = 500.0 nM 6.3 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 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