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Compound Detail

CHEMBL1688575

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CCC1(c2ccc(CSc3ccc(F)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688575
Phase Preclinical
Structure Type MOL
InChI Key WORXHPZHYHJBAR-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
7.44
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.28
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 C27H21ClFNO2S
MW 477.99
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.01

Activity Summary

Ki 12 meas. best 8.0
IC50 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 8.0 6.935 10.0 12
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.21 5.45 610.0 2
Adenosine kinase
CHEMBL3589
 IC50 5.6 5.6 2500.0 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 = 10.0 nM 8.0 Inhibition of HIV1 wild type reverse transcriptase/poly(rA)/oligo(dT) DNA/dTTP t... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 20.0 nM 7.7 Inhibition of HIV1 reverse transcriptase K103N mutant/poly(rA)/oligo(dT) DNA/dTT... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 90.0 nM 7.05 Inhibition of HIV1 wild type reverse transcriptase/poly(rA)/oligo(dT) DNA binary... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 90.0 nM 7.05 Inhibition of HIV1 free wild type reverse transcriptase 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 120.0 nM 6.92 Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA/dTT... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 140.0 nM 6.85 Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA bin... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 140.0 nM 6.85 Inhibition of HIV1 free reverse transcriptase V179D mutant 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 150.0 nM 6.82 Inhibition of HIV1 reverse transcriptase L100I mutant/poly(rA)/oligo(dT) DNA/dTT... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Inhibition of HIV1 reverse transcriptase L100I mutant/poly(rA)/oligo(dT) DNA bin... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Inhibition of HIV1 free reverse transcriptase L100I mutant 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 510.0 nM 6.29 Inhibition of HIV1 reverse transcriptase K103N mutant/poly(rA)/oligo(dT) DNA bin... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 510.0 nM 6.29 Inhibition of HIV1 free reverse transcriptase K103N mutant 21636271
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 610.0 nM 6.21 Inhibition of HIV1 wild type reverse transcriptase 21636271
Adenosine kinase IC50 = 2500.0 nM 5.6 Inhibition of human adenosine kinase 21319802
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20510.0 nM 4.69 Inhibition of HIV1 reverse transcriptase K103N mutant 21636271

Literature References

PubMed DOI Target Context # Activities
21636271 10.1016/j.bmcl.2011.05.020 Human immunodeficiency virus type 1 reverse transcriptase 16
21319802 10.1021/jm101438u Adenosine kinase 1

Data from ChEMBL 36 via Core Engine