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Compound Detail

CHEMBL103946

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CCN1c2ncc(COc3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103946
Phase Preclinical
Structure Type MOL
InChI Key LWTPUALMLDLRFE-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
4.16
ALogP
6
HBA
1
HBD
95.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClN4O4
MW 438.87
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.88

Activity Summary

IC50 6 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.4 6.8467 40.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibitory activity against HIV-1 Mutant Reverse transcriptase, V106A 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 90.0 nM 7.05 Inhibitory activity against HIV-1 wild-type reverse transcriptase. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 140.0 nM 6.85 Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 160.0 nM 6.8 Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 190.0 nM 6.72 Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 550.0 nM 6.26 Inhibitory activity against HIV-1 Y181C reverse transcriptase. 9685236

Literature References

PubMed DOI Target Context # Activities
9685236 10.1021/jm9707030 Human immunodeficiency virus type 1 reverse transcriptase 7
9685236 10.1021/jm9707030 ADMET 1

Data from ChEMBL 36 via Core Engine