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Compound Detail

CHEMBL517753

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CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517753
Phase Preclinical
Structure Type MOL
InChI Key IOZGSYPNQLLINU-SANMLTNESA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

444.9
MW (Da)
5.99
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21ClN2O3
MW 444.92
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

Ki 12 meas. best 7.52
EC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.52 6.46 30.0 12
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30.0 nM 7.52 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA... 19170521
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 3B infected human C8166 cells assessed as inhibi... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 50.0 nM 7.3 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at free enzym... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 500.0 nM 6.3 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2000.0 nM 5.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2000.0 nM 5.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5000.0 nM 5.3 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5000.0 nM 5.3 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant ... 19170521

Literature References

PubMed DOI Target Context # Activities
19170521 10.1021/jm801395v Human immunodeficiency virus type 1 reverse transcriptase 15
19170521 10.1021/jm801395v Human immunodeficiency virus 1 1
19170521 10.1021/jm801395v C8166 1
19170521 10.1021/jm801395v ADMET 1
19170521 10.1021/jm801395v Unchecked 1

Data from ChEMBL 36 via Core Engine