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Compound Detail

CHEMBL46961

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CC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46961
Phase Preclinical
Structure Type MOL
InChI Key WTTIBCHOELPGFK-LBPRGKRZSA-N
6
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
3.87
ALogP
3
HBA
1
HBD
24.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N3S
MW 287.43
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.21

Activity Summary

IC50 16 meas. best 7.58
EC50 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 7.58 7.58 26.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.55 7.3675 28.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.36 7.36 44.0 1
MT4
CHEMBL388
 IC50 7.36 7.1267 44.0 3
Unchecked
CHEMBL612545
 IC50 7.36 7.185 43.6 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.16 6.426 70.0 5
MT4
CHEMBL388
 EC50 7.12 7.12 76.0 1
MT2
CHEMBL614184
 IC50 6.66 6.66 217.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 26.0 nM 7.58 Tested for the inhibition of HIV-1 in CEM-SS cells measured using Syncytial assa... -
Human immunodeficiency virus 1 IC50 = 28.0 nM 7.55 Inhibitory concentration against HIV-1 was determined -
Human immunodeficiency virus 1 IC50 = 28.0 nM 7.55 Antiviral activity against HIV1 3B infected in MT4 cells 22268494
MT4 IC50 = 44.0 nM 7.36 Effective concentration of compound required to achieve 50% protection of MT-4 c... 7877144
Unchecked IC50 = 43.65 nM 7.36 Inhibition of HIV reverse transcriptase 20060625
Human immunodeficiency virus 1 IC50 = 43.65 nM 7.36 Antiviral activity against HIV1 infected in human MT4 cells assessed as protecti... 20110136
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 44.0 nM 7.36 Effective concentration against HIV-1 reverse transcriptase 10072684
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 70.0 nM 7.16 In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-d... 7678654
MT4 EC50 = 76.0 nM 7.12 Concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cells by 5... 1501224
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 97.0 nM 7.01 Inhibitory concentration against HIV-1 replication by interfering with virus rev... 8667357
Human immunodeficiency virus 1 IC50 = 97.72 nM 7.01 Antiviral activity against HIV1 infected in human MT4 cells assessed as protecti... 20110136
Unchecked IC50 = 97.72 nM 7.01 Inhibition of HIV reverse transcriptase 20060625
MT4 IC50 = 97.0 nM 7.01 Ability to block replication of HIV-1 virus in mock infected MT-4 cells 1956037
MT4 IC50 = 97.0 nM 7.01 Effective concentration of compound required to achieve 50% protection of MT-4 c... 7877143
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 160.0 nM 6.8 In vitro for inhibitory activity against HIV-1 Reverse Transcriptase 7681480
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 160.0 nM 6.8 Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT) 7689109
MT2 IC50 = 217.0 nM 6.66 Inhibitory concentration which prevents the spread of HIV-1 IIIB infection in MT... 7689109
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 44000.0 nM 4.36 Inhibition of HIV-1 reverse transcriptase. 9857095

Literature References

PubMed DOI Target Context # Activities
1495006 10.1021/jm00093a002 MT4 2
20060625 10.1016/j.ejmech.2009.12.028 Unchecked 2
20110136 10.1016/j.ejmech.2010.01.002 Human immunodeficiency virus 1 2
1501224 10.1021/jm00094a009 MT4 2
- 10.1016/S0960-894X(01)81224-5 Human immunodeficiency virus type 1 reverse transcriptase 2
- 10.1016/S0960-894X(01)81224-5 CEM-SS 2
7681480 10.1021/jm00058a009 Human immunodeficiency virus type 1 reverse transcriptase 1
1279173 10.1021/jm00099a007 MT4 1
22268494 10.1021/jm200990c Human immunodeficiency virus 1 1
9857095 10.1021/jm9804174 Human immunodeficiency virus type 1 reverse transcriptase 1
7689109 10.1021/jm00069a011 MT2 1
7689109 10.1021/jm00069a011 Human immunodeficiency virus type 1 reverse transcriptase 1
7877143 10.1021/jm00005a005 MT4 1
8667357 10.1021/jm950589q Human immunodeficiency virus type 1 reverse transcriptase 1
7877144 10.1021/jm00005a006 MT4 1
12723956 10.1021/jm020271f Human immunodeficiency virus type 1 reverse transcriptase 1
1716683 10.1021/jm00113a036 MT4 1
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
7678654 10.1021/jm00054a009 MT4 1
7678654 10.1021/jm00054a009 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine