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Compound Detail

CHEMBL321544

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CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321544
Phase Preclinical
Structure Type MOL
InChI Key JISVFSBNJCUDHU-UHFFFAOYSA-N
2
Targets
15
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

393.9
MW (Da)
4.06
ALogP
5
HBA
0
HBD
62.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN5O
MW 393.88
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.74

Activity Summary

IC50 15 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.52 6.7729 30.0 14
C8166
CHEMBL614533
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 30.0 nM 7.52 Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 30.0 nM 7.52 Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 80.0 nM 7.1 Inhibitory activity against HIV-1 wild-type reverse transcriptase. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 80.0 nM 7.1 Inhibitory activity against HIV-1 wild-type reverse transcriptase. 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 110.0 nM 6.96 Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 110.0 nM 6.96 Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 120.0 nM 6.92 Inhibitory activity against HIV-1 Y181C reverse transcriptase. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 120.0 nM 6.92 Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 120.0 nM 6.92 Inhibitory activity against HIV-1 Y181C reverse transcriptase. 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 120.0 nM 6.92 Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 550.0 nM 6.26 Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 550.0 nM 6.26 Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1850.0 nM 5.73 Inhibitory activity against HIV-1 Y188L reverse transcriptase. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1850.0 nM 5.73 Inhibitory activity against HIV-1 Y188L reverse transcriptase. 9685235
C8166 IC50 = 9000.0 nM 5.05 Inhibitory activity against HIV-1 IIIB replication in C8166 cells. 9685235

Literature References

PubMed DOI Target Context # Activities
9685236 10.1021/jm9707030 Human immunodeficiency virus type 1 reverse transcriptase 7
9685235 10.1021/jm9707028 Human immunodeficiency virus type 1 reverse transcriptase 7
9685236 10.1021/jm9707030 Homo sapiens 1
9685235 10.1021/jm9707028 C8166 1

Data from ChEMBL 36 via Core Engine