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Compound Detail

CHEMBL37628

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CCN1c2ncccc2C(=O)Nc2c(C)ccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37628
Phase Preclinical
Structure Type MOL
InChI Key HDVZWQWXAQRFKJ-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
2.51
ALogP
4
HBA
1
HBD
58.1
PSA (Ų)
0.85
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 -0.55

Activity Summary

IC50 8 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.46 6.4163 35.0 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 = 35.0 nM 7.46 Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade 11170624
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 35.0 nM 7.46 In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1)... 1712395
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 35.0 nM 7.46 Inhibition of HIV1 reverse transcriptase derived from HIV patient plasma by LC/M... 30516990
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT) 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1500.0 nM 5.82 Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of t... -
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1800.0 nM 5.75 Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT) 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10300.0 nM 4.99 Inhibitory activity against HIV-1 reverse transcriptase 8648604
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10300.0 nM 4.99 Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of t... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80468-0 Human immunodeficiency virus type 1 reverse transcriptase 2
7490732 10.1021/jm00024a010 Human immunodeficiency virus type 1 reverse transcriptase 2
1712395 10.1021/jm00111a045 Human immunodeficiency virus type 1 reverse transcriptase 2
8648604 10.1021/jm9508088 Human immunodeficiency virus type 1 reverse transcriptase 1
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
11170624 10.1021/jm000255n 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