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Compound Detail

CHEMBL516649

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CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516649
Phase Preclinical
Structure Type MOL
InChI Key IOZGSYPNQLLINU-UHFFFAOYSA-N
3
Targets
17
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 16 meas. best 8.82
EC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 8.82 5.7147 1.5 15
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.16 7.16 69.0 1
Unchecked
CHEMBL612545
 Ki 5.7 5.7 2000.0 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 = 1.5 nM 8.82 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant ... 19170521
Human immunodeficiency virus 1 EC50 = 69.0 nM 7.16 Antiviral activity against HIV1 3B infected human C8166 cells assessed as inhibi... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 110.0 nM 6.96 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 800.0 nM 6.1 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 800.0 nM 6.1 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1000.0 nM 6.0 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1100.0 nM 5.96 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2000.0 nM 5.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant ... 19170521
Unchecked Ki = 2000.0 nM 5.7 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5000.0 nM 5.3 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at free enzym... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5000.0 nM 5.3 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 7000.0 nM 5.16 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 8000.0 nM 5.1 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 10000.0 nM 5.0 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 15000.0 nM 4.82 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 20000.0 nM 4.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 20000.0 nM 4.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant ... 19170521

Literature References

PubMed DOI Target Context # Activities
19170521 10.1021/jm801395v Human immunodeficiency virus type 1 reverse transcriptase 19
19170521 10.1021/jm801395v Unchecked 4
19170521 10.1021/jm801395v Human immunodeficiency virus 1 1
19170521 10.1021/jm801395v C8166 1
19170521 10.1021/jm801395v ADMET 1

Data from ChEMBL 36 via Core Engine