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Compound Detail

CHEMBL436546

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CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436546
Phase Preclinical
Structure Type MOL
InChI Key KSAAUHMSLCPIEX-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.43
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O3
MW 364.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.42

Activity Summary

EC50 7 meas. best 7.96
IC50 7 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.22 7.636 6.0 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.22 8.22 6.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.96 7.4643 11.0 7
Unchecked
CHEMBL612545
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 6.0 nM 8.22 Inhibitory activity against HIV-1 reverse transcriptase 8648598
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 Concentration required to inhibit 50% viral production of human immunodeficiency... 15801834
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 infected in human P4R5 cells assessed as reducti... 28182989
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV1 3B infected in human CEM-SS cells assessed as in... 21499541
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against HIV1 NL4-3 in human PBMC 17608468
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 16.0 nM 7.8 Inhibition of HIV1 reverse transcriptase 17608468
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer ... 22283377
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against HIV1 SF33 infected in human MT4 cells assessed as inh... 22283377
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against Human immunodeficiency virus 1 SF33 infected in human... 23540737
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against Human immunodeficiency virus 1 SF33 infected in human... 23540737
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibition of HIV1 reverse transcriptase 21499541
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 88.0 nM 7.06 Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay 23540737
Unchecked IC50 = 420.0 nM 6.38 Inhibition of HIV reverse transcriptase polymerase activity assessed as reductio... 28182989
Human immunodeficiency virus 1 EC50 = 2398.0 nM 5.62 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737

Literature References

PubMed DOI Target Context # Activities
23540737 10.1021/jm400102x Human immunodeficiency virus 1 8
23540737 10.1021/jm400102x Unchecked 4
28182989 10.1016/j.ejmech.2017.01.041 Unchecked 3
22283377 10.1021/jm201506e Unchecked 2
21499541 10.1021/ml1002162 Unchecked 2
22283377 10.1021/jm201506e Human immunodeficiency virus 1 2
21499541 10.1021/ml1002162 CEM-SS 1
28182989 10.1016/j.ejmech.2017.01.041 Human immunodeficiency virus 1 1
23540737 10.1021/jm400102x MT4 1
22283377 10.1021/jm201506e MT4 1
22283377 10.1021/jm201506e Human immunodeficiency virus type 1 reverse transcriptase 1
21499541 10.1021/ml1002162 ADMET 1
8648598 10.1021/jm960056x Human immunodeficiency virus type 1 reverse transcriptase 1
21499541 10.1021/ml1002162 Human immunodeficiency virus 1 1
21499541 10.1021/ml1002162 Human immunodeficiency virus type 1 reverse transcriptase 1
17608468 10.1021/jm070512p ADMET 1
17608468 10.1021/jm070512p PBMC 1
17608468 10.1021/jm070512p Human immunodeficiency virus 1 1
17608468 10.1021/jm070512p Human immunodeficiency virus type 1 integrase 1
17608468 10.1021/jm070512p Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine