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Compound Detail

CHEMBL199145

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O=C(NCc1ccc(F)cc1)c1ncc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199145
Phase Preclinical
Structure Type MOL
InChI Key AGPDHYVMIWYSBH-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
2.40
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.78
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 C16H12FN3O2
MW 297.29
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.35

Activity Summary

IC50 6 meas. best 7.92
EC50 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.92 7.5533 12.0 6
Human immunodeficiency virus
CHEMBL613758
 EC50 7.12 7.12 75.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 12.0 nM 7.92 Inhibition of HIV1 recombinant integrase strand transfer activity 19217781
Human immunodeficiency virus type 1 integrase IC50 = 32.8 nM 7.48 Inhibition of strand transfer for HIV-1 integrase 16102965
Human immunodeficiency virus type 1 integrase IC50 = 33.0 nM 7.48 Inhibition of strand transfer process of HIV1 integrase 16554152
Human immunodeficiency virus type 1 integrase IC50 = 33.0 nM 7.48 Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity 17194584
Human immunodeficiency virus type 1 integrase IC50 = 33.0 nM 7.48 Inhibition of recombinant HIV1 integrase strand transfer activity using immobili... 18774711
Human immunodeficiency virus type 1 integrase IC50 = 33.0 nM 7.48 Inhibition of HIV-1 integrase DTG-resistant R263K mutant 37827528
Human immunodeficiency virus EC50 = 75.0 nM 7.12 Antiviral activity against HIV by pseudo-type HIV assay 19217781

Literature References

PubMed DOI Target Context # Activities
16102965 10.1016/j.bmcl.2005.06.105 Human immunodeficiency virus 2
16554152 10.1016/j.bmcl.2006.03.003 MT4 2
18774711 10.1016/j.bmcl.2008.08.038 Human immunodeficiency virus 1 2
37827528 10.1021/acs.jmedchem.3c01280 Human immunodeficiency virus type 1 integrase 1
16102965 10.1016/j.bmcl.2005.06.105 Human immunodeficiency virus type 1 integrase 1
18774711 10.1016/j.bmcl.2008.08.038 Plasma 1
18774711 10.1016/j.bmcl.2008.08.038 Human immunodeficiency virus type 1 integrase 1
19217781 10.1016/j.bmcl.2009.01.090 Human immunodeficiency virus 1
19217781 10.1016/j.bmcl.2009.01.090 Human immunodeficiency virus type 1 integrase 1
17194584 10.1016/j.bmcl.2006.11.080 No relevant target 1
17194584 10.1016/j.bmcl.2006.11.080 Plasma 1
17194584 10.1016/j.bmcl.2006.11.080 Human immunodeficiency virus 1 1
17194584 10.1016/j.bmcl.2006.11.080 Human immunodeficiency virus type 1 integrase 1
16554152 10.1016/j.bmcl.2006.03.003 Rattus norvegicus 1
16554152 10.1016/j.bmcl.2006.03.003 Plasma 1
16554152 10.1016/j.bmcl.2006.03.003 Human immunodeficiency virus type 1 integrase 1
16102965 10.1016/j.bmcl.2005.06.105 ADMET 1

Data from ChEMBL 36 via Core Engine