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Compound Detail

CHEMBL177437

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

Basic Information

ChEMBL ID CHEMBL177437
Phase Preclinical
Structure Type MOL
InChI Key YIBOMRUWOWDFLG-ARJAWSKDSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.99
ALogP
6
HBA
2
HBD
97.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H18N6
MW 366.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

EC50 9 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.22 8.0367 0.6 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Effective concentration for the inhibition of wild type human immunodeficiency v... 15771449
Human immunodeficiency virus 1 EC50 = 1.6 nM 8.8 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Effective concentration against human immunodeficiency virus type 1 mutated at 2... 15771449
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Effective concentration against human immunodeficiency virus type 1 mutated at 2... 15771449
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 6.3 nM 8.2 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 31.0 nM 7.51 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 39.8 nM 7.4 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 794.0 nM 6.1 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
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
15771449 10.1021/jm040838n ADMET 1

Data from ChEMBL 36 via Core Engine