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Compound Detail

CHEMBL295585

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Fc1ccccc1CC/N=C(\S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295585
Phase Preclinical
Structure Type MOL
InChI Key MIJLSRZJDIBHJU-UHFFFAOYSA-N
4
Targets
15
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

354.2
MW (Da)
3.92
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.50
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 C14H13BrFN3S
MW 354.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.78

Activity Summary

IC50 13 meas. best 8.3
EC50 1 meas.
Ki 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.3 6.4633 5.0 6
H9
CHEMBL614806
 IC50 8.3 8.3 5.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.7 5.545 200.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.22 6.22 600.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 5.0 nM 8.3 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
H9 IC50 = 5.0 nM 8.3 Inhibitory activity against multidrug resistant HIV-1 strain RT-MDR 10999473
ADMET IC50 = 5.0 nM 8.3 Ability to inhibit the replication of RT-MDR (V106A) strain of HIV-1 p24 antigen... 10617082
ADMET IC50 = 200.0 nM 6.7 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
Human immunodeficiency virus 1 IC50 = 200.0 nM 6.7 Inhibitory activity against NNI-resistant HIV-1 strain A17 with Y181C mutation 10999473
ADMET IC50 = 200.0 nM 6.7 Ability to inhibit the replication of A17 (Y181C) strain of HIV-1 p24 antigen pr... 10617082
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM 6.22 Inhibition of purified recombinant HIV-1 reverse transcriptase 10386942
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM 6.22 Compound was evaluated for its inhibitory activity against recombinant HIV-1 Rev... 10999473
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM 6.22 Inhibition of recombinant HIV-1 reverse transcriptase 10636251
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM 6.22 Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assa... 10617082
Human immunodeficiency virus type 1 reverse transcriptase Ki = 600.0 nM 6.22 Binding affinity against HIV reverse transcriptase (Estimated Ki) 10999473
ADMET IC50 = 41000.0 nM 4.39 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
Human immunodeficiency virus 1 IC50 = 41000.0 nM 4.39 Inhibitory activity against NNI-resistant HIV-1 strain A17 with Y181C,K103N muta... 10999473
ADMET IC50 = 41000.0 nM 4.39 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
10386942 10.1016/s0960-894x(99)00235-8 ADMET 4
10999473 10.1016/s0960-894x(00)00398-x Human immunodeficiency virus type 1 reverse transcriptase 2
10999473 10.1016/s0960-894x(00)00398-x Human immunodeficiency virus 1 2
10386942 10.1016/s0960-894x(99)00235-8 Human immunodeficiency virus type 1 reverse transcriptase 1
10999473 10.1016/s0960-894x(00)00398-x ADMET 1
10999473 10.1016/s0960-894x(00)00398-x H9 1
10636251 10.1016/s0960-894x(99)00581-8 ADMET 1
10636251 10.1016/s0960-894x(99)00581-8 CCRF-CEM 1
10636251 10.1016/s0960-894x(99)00581-8 NALM-6 1
10636251 10.1016/s0960-894x(99)00581-8 Human immunodeficiency virus type 1 reverse transcriptase 1
10617082 10.1016/s0960-894x(99)00624-1 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine