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Compound Detail

CHEMBL4549947

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Cc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549947
Phase Preclinical
Structure Type MOL
InChI Key GZWREPINEZUJGH-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
2.49
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O3
MW 309.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.53

Activity Summary

IC50 6 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.4 6.1 400.0 5
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.03 4.03 93000.0 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 = 400.0 nM 6.4 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 400.0 nM 6.4 Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 500.0 nM 6.3 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
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
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5700.0 nM 5.24 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866
Human immunodeficiency virus type 1 integrase IC50 = 93000.0 nM 4.03 Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5... 26927866

Literature References

PubMed DOI Target Context # Activities
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 reverse transcriptase 5
26927866 10.1021/acs.jmedchem.5b01879 Unchecked 3
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 integrase 1
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine