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Compound Detail

CHEMBL116474

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S=C(NCCc1cccs1)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116474
Phase Preclinical
Structure Type MOL
InChI Key GAIBJCKASOWHGH-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
3.43
ALogP
3
HBA
2
HBD
37.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12BrN3S2
MW 342.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.93

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.4 7.18 4.0 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.48 7.48 33.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.32 6.3 48.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 4.0 nM 8.4 Ability to inhibit the replication of RT-MDR (V106A) strain of HIV-1 p24 antigen... 10617082
ADMET IC50 = 30.0 nM 7.52 Ability to inhibit the replication of HTLV IIIb strain of HIV-1 p24 antigen prod... 10617082
Human immunodeficiency virus 1 IC50 = 33.0 nM 7.48 Tested for the ability to inhibit the replication of HIV-1 strain HTLV IIIB in h... 11229762
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 48.0 nM 7.32 Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNR... 11229762
ADMET IC50 = 48.0 nM 7.32 Ability to inhibit the replication of A17 (Y181C) strain of HIV-1 p24 antigen pr... 10617082
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 800.0 nM 6.1 Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assa... 10617082
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3300.0 nM 5.48 Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNR... 11229762
ADMET IC50 = 3300.0 nM 5.48 Ability to inhibit the replication of A17 variant (Y181C,K103N) strain of HIV-1 ... 10617082

Literature References

PubMed DOI Target Context # Activities
10617082 10.1016/s0960-894x(99)00624-1 ADMET 5
11229762 10.1016/s0960-894x(01)00011-7 Human immunodeficiency virus type 1 reverse transcriptase 2
10617082 10.1016/s0960-894x(99)00624-1 Human immunodeficiency virus type 1 reverse transcriptase 2
11229762 10.1016/s0960-894x(01)00011-7 Human immunodeficiency virus 1 1
11229762 10.1016/s0960-894x(01)00011-7 ADMET 1

Data from ChEMBL 36 via Core Engine