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Compound Detail

CHEMBL1688505

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CCC1(c2ccc(CSc3ccc(Br)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688505
Phase Preclinical
Structure Type MOL
InChI Key NWQVIYMBFIYAIY-UHFFFAOYSA-N
3
Targets
17
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

504.4
MW (Da)
7.41
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22BrNO2S
MW 504.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.68

Activity Summary

Ki 12 meas. best 7.52
IC50 5 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.52 6.2967 30.0 12
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.22 6.5667 60.0 3
Adenosine kinase
CHEMBL3589
 IC50 5.7 5.7 2000.0 1
NIH3T3
CHEMBL614822
 IC50 4.32 4.32 47600.0 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 Inhibition of HIV1 reverse transcriptase L100I mutant/poly(rA)/oligo(dT) DNA/dTT... 21636271
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 60.0 nM 7.22 Inhibition of HIV1 wild type reverse transcriptase 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 110.0 nM 6.96 Inhibition of HIV1 wild type reverse transcriptase/poly(rA)/oligo(dT) DNA/dTTP t... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 190.0 nM 6.72 Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA/dTT... 21636271
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 290.0 nM 6.54 Inhibition of HIV1 reverse transcriptase V179D mutant 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 400.0 nM 6.4 Inhibition of HIV1 wild type reverse transcriptase/poly(rA)/oligo(dT) DNA binary... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 400.0 nM 6.4 Inhibition of HIV1 free wild type reverse transcriptase 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 620.0 nM 6.21 Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA bin... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 620.0 nM 6.21 Inhibition of HIV1 free reverse transcriptase V179D mutant 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1040.0 nM 5.98 Inhibition of HIV1 reverse transcriptase K103N mutant/poly(rA)/oligo(dT) DNA/dTT... 21636271
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1160.0 nM 5.94 Inhibition of HIV1 reverse transcriptase K103N mutant 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1200.0 nM 5.92 Inhibition of HIV1 reverse transcriptase L100I mutant/poly(rA)/oligo(dT) DNA bin... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1200.0 nM 5.92 Inhibition of HIV1 free reverse transcriptase L100I mutant 21636271
Adenosine kinase IC50 = 2000.0 nM 5.7 Inhibition of human adenosine kinase 21319802
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2210.0 nM 5.66 Inhibition of HIV1 reverse transcriptase K103N mutant/poly(rA)/oligo(dT) DNA bin... 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2210.0 nM 5.66 Inhibition of HIV1 free reverse transcriptase K103N mutant 21636271
NIH3T3 IC50 = 47600.0 nM 4.32 Cytotoxicity against mouse 3T3 cells by phenyltetrazolium bromide assay 21319802

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
21319802 10.1021/jm101438u NIH3T3 1

Data from ChEMBL 36 via Core Engine