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Compound Detail

CHEMBL288336

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CCN1c2ncccc2C(=O)N(C)c2ccc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288336
Phase Preclinical
Structure Type MOL
InChI Key YSEMEGXOKULCML-UHFFFAOYSA-N

Known Names

RTI-20
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
1
Known Names

Molecular Properties

288.7
MW (Da)
2.88
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13ClN4O
MW 288.74
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.7 6.8571 20.0 7
C8166
CHEMBL614533
 IC50 6.8 6.8 160.0 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 = 20.0 nM 7.7 Inhibitory concentration against mutant reverse transcriptase of P236L was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 80.0 nM 7.1 Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT) 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 120.0 nM 6.92 Inhibitory concentration against mutant reverse transcriptase of E138K was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade 11170624
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 In vitro inhibitory activity of compound against human immunodeficiency virus ty... 1712395
C8166 IC50 = 160.0 nM 6.8 Inhibitory concentration against cell culture of Human T-cell line c8166 infecte... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 210.0 nM 6.68 Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT) 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1100.0 nM 5.96 Inhibitory concentration against mutant reverse transcriptase of K103N was deter... 7490732

Literature References

PubMed DOI Target Context # Activities
7490732 10.1021/jm00024a010 Human immunodeficiency virus type 1 reverse transcriptase 5
1712395 10.1021/jm00111a045 Human immunodeficiency virus type 1 reverse transcriptase 2
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
7490732 10.1021/jm00024a010 C8166 1
11170624 10.1021/jm000255n Human immunodeficiency virus type 1 reverse transcriptase 1
18396854 10.1021/jm701587d No relevant target 1

Data from ChEMBL 36 via Core Engine