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Compound Detail

CHEMBL36995

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CCOCn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36995
Phase Preclinical
Structure Type MOL
InChI Key CJUYXNGOWAETEX-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
2.24
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O3S
MW 306.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.00

Activity Summary

EC50 6 meas. best 7.96
IC50 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 7.96 7.96 11.0 1
MT4
CHEMBL388
 EC50 7.75 7.735 18.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.72 7.72 19.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.72 7.72 19.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.5 7.5 32.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.11 5.11 7720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 11.0 nM 7.96 Concentration required to inhibit replication of HIV-1 HTLV-IIIB strain in PBL (... 1469700
MT4 EC50 = 18.0 nM 7.75 Effective concentration required to achieve 50% protection of MT-4 cells against... -
Human immunodeficiency virus 1 EC50 = 19.0 nM 7.72 Effective concentration required for 50% protection of MT-4 cells against the cy... 1469700
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 19.0 nM 7.72 Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade 11170624
MT4 EC50 = 19.0 nM 7.72 Concentration of compound required to achieve 50% protection of MT-4 cells again... 2016729
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 19.0 nM 7.72 Inhibitory concentration against HIV-1 reverse transcriptase 9435895
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 32.0 nM 7.5 In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-d... 7678654
Human immunodeficiency virus 1 IC50 = 7720.0 nM 5.11 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 24657566

Literature References

PubMed DOI Target Context # Activities
1469700 10.1021/jm00103a009 MT4 3
- 10.1016/S0960-894X(00)80042-6 MT4 2
1469700 10.1021/jm00103a009 ADMET 2
2016729 10.1021/jm00108a041 MT4 2
7678654 10.1021/jm00054a009 Human immunodeficiency virus type 1 reverse transcriptase 1
7678654 10.1021/jm00054a009 MT4 1
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
- 10.1016/S0960-894X(00)80042-6 Unchecked 1
1469700 10.1021/jm00103a009 Human immunodeficiency virus 1 1
1469700 10.1021/jm00103a009 NON-PROTEIN TARGET 1
11170624 10.1021/jm000255n Human immunodeficiency virus type 1 reverse transcriptase 1
2016729 10.1021/jm00108a041 Unchecked 1
9435895 10.1021/jm970110p Human immunodeficiency virus type 1 reverse transcriptase 1
24657566 10.1016/j.ejmech.2014.03.013 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine