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Compound Detail

CHEMBL102113

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CCN1c2ncc(CCc3ccnc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102113
Phase Preclinical
Structure Type MOL
InChI Key CCJJPOCNADHZMF-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
3.64
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.66
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 C21H21ClN6O
MW 408.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.26

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.0 7.2714 10.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10.0 nM 8.0 Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibitory activity against HIV-1 wild-type reverse transcriptase. 9685235
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 = 70.0 nM 7.16 Inhibitory activity against HIV-1 Y181C reverse transcriptase. 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 160.0 nM 6.8 Inhibitory activity against HIV-1 Y188L reverse transcriptase. 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 190.0 nM 6.72 Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L 9685235

Literature References

PubMed DOI Target Context # Activities
9685235 10.1021/jm9707028 Human immunodeficiency virus type 1 reverse transcriptase 7

Data from ChEMBL 36 via Core Engine