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Compound Detail

CHEMBL135127

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CC1Cn2c(O)nc3cccc(c32)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135127
Phase Preclinical
Structure Type MOL
InChI Key GTNCOIIPIKEYMW-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
1.23
ALogP
4
HBA
2
HBD
50.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13N3O
MW 203.25
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness 0.07

Activity Summary

EC50 12 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.7 5.4825 200.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 200.0 nM 6.7 Cross Resistance (antiviral activity) with L74V (Non nucleoside reverse transcri... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 300.0 nM 6.52 Cross Resistance (antiviral activity) with NL4-3(WT) NNRTI (Non nucleoside rever... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 300.0 nM 6.52 Cross Resistance (antiviral activity) with 4xAZT (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 2000.0 nM 5.7 Cross Resistance (antiviral activity)of the compound with 4xAZT/Y181C (Non nucle... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 2400.0 nM 5.62 Cross Resistance (antiviral activity) with V108I (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 4200.0 nM 5.38 Cross Resistance (antiviral activity) with Y181C (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 6200.0 nM 5.21 Cross Resistance (antiviral activity) with V179D (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 11000.0 nM 4.96 Cross Resistance (antiviral activity) with A98G (Non nucleoside reverse transcri... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 12500.0 nM 4.9 Cross Resistance (antiviral activity) with V106A (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 17400.0 nM 4.76 Cross Resistance (antiviral activity) with L100I (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 17400.0 nM 4.76 Cross Resistance (antiviral activity) with K101E (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 17400.0 nM 4.76 Cross Resistance (antiviral activity) with K103N (Non nucleoside reverse transcr... 9435891

Literature References

PubMed DOI Target Context # Activities
9435891 10.1021/jm970096g Human immunodeficiency virus type 1 reverse transcriptase 14
7877143 10.1021/jm00005a005 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine