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Compound Detail

CHEMBL4288759

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O=c1nc(Nc2ccc(-c3cnc4ccccc4c3)cc2)c2cccnc2n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288759
Phase Preclinical
Structure Type MOL
InChI Key SKTVGVYYKDEDJS-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.99
ALogP
7
HBA
2
HBD
92.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15N5O2
MW 381.40
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.07

Activity Summary

IC50 6 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.16 6.124 700.0 5
Gag-Pol polyprotein
CHEMBL3638360
 IC50 6.07 6.07 850.0 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 = 700.0 nM 6.16 Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'... 30031976
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 700.0 nM 6.16 Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli J... 30739822
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 700.0 nM 6.16 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Gag-Pol polyprotein IC50 = 850.0 nM 6.07 Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide... 30031976
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 850.0 nM 6.07 Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide tripho... 30739822
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 850.0 nM 6.07 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866

Literature References

PubMed DOI Target Context # Activities
30739822 10.1016/j.ejmech.2019.01.081 Human immunodeficiency virus type 1 reverse transcriptase 2
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 reverse transcriptase 2
30031976 10.1016/j.ejmech.2018.07.039 Human immunodeficiency virus type 1 reverse transcriptase 1
30031976 10.1016/j.ejmech.2018.07.039 Gag-Pol polyprotein 1
30031976 10.1016/j.ejmech.2018.07.039 Human immunodeficiency virus type 1 integrase 1
30739822 10.1016/j.ejmech.2019.01.081 Human immunodeficiency virus type 1 integrase 1
26927866 10.1021/acs.jmedchem.5b01879 Unchecked 1

Data from ChEMBL 36 via Core Engine