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Compound Detail

CHEMBL37343

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CCN1c2ncccc2C(=O)N(C)c2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37343
Phase Preclinical
Structure Type MOL
InChI Key SVFKQHLOBRUZGV-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
2.22
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.78
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 C14H14N4O
MW 254.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.82

Activity Summary

IC50 8 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.05 6.7613 90.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 90.0 nM 7.05 Inhibitory activity against HIV-1 wild-type reverse transcriptase. 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 125.0 nM 6.9 Inhibitory activity against HIV-1 Reverse transcriptase (RT) was determined -
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 125.0 nM 6.9 Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade 11170624
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 125.0 nM 6.9 In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1)... 1712395
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 125.0 nM 6.9 Inhibition of HIV1 reverse transcriptase derived from HIV patient plasma by LC/M... 30516990
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 130.0 nM 6.89 Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT) 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 130.0 nM 6.89 In vitro for inhibition of HIV-1 reverse transcriptase. 7537334
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2200.0 nM 5.66 Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT) 7490732

Literature References

PubMed DOI Target Context # Activities
7490732 10.1021/jm00024a010 Human immunodeficiency virus type 1 reverse transcriptase 2
9685235 10.1021/jm9707028 Human immunodeficiency virus type 1 reverse transcriptase 2
1712395 10.1021/jm00111a045 Human immunodeficiency virus type 1 reverse transcriptase 2
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
- 10.1016/0960-894X(94)00478-X Human immunodeficiency virus type 1 reverse transcriptase 1
11170624 10.1021/jm000255n Human immunodeficiency virus type 1 reverse transcriptase 1
7537334 10.1021/jm00008a019 Human immunodeficiency virus type 1 reverse transcriptase 1
30516990 10.1021/acs.jmedchem.8b00843 Human immunodeficiency virus type 1 reverse transcriptase 1
30516990 10.1021/acs.jmedchem.8b00843 No relevant target 1

Data from ChEMBL 36 via Core Engine