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Compound Detail

CHEMBL177703

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

Basic Information

ChEMBL ID CHEMBL177703
Phase Preclinical
Structure Type MOL
InChI Key RBECMHFAXGWYEV-GXHLCREISA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
5.56
ALogP
6
HBA
2
HBD
97.4
PSA (Ų)
0.54
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 C22H17ClN6
MW 400.87
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.27

Activity Summary

EC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.1444 2.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 2.51 nM 8.6 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
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 = 6.31 nM 8.2 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 6.31 nM 8.2 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 7.95 nM 8.1 Effective concentration against human immunodeficiency virus type 1 mutated at 2... 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 1... 15771449
Human immunodeficiency virus 1 EC50 = 31.6 nM 7.5 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