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Compound Detail

CHEMBL515612

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Cc1cc(C)nc(N2C(=O)CSC2c2c(Br)cccc2Br)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515612
Phase Preclinical
Structure Type MOL
InChI Key HYNNFBLOABTILD-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

443.2
MW (Da)
4.40
ALogP
4
HBA
0
HBD
46.1
PSA (Ų)
0.69
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 C15H13Br2N3OS
MW 443.16
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.03

Activity Summary

EC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.7 7.655 20.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 infected in human CEM cells assessed inhibition ... 19411176
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 infected in human MT4 cells assessed inhibition ... 19411176
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 3B replication in human MT4 cells assessed as in... 18242784
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 3B replication in human CEM cells assessed as in... 18242784

Literature References

PubMed DOI Target Context # Activities
19411176 10.1016/j.bmc.2009.04.024 Unchecked 2
19411176 10.1016/j.bmc.2009.04.024 Human immunodeficiency virus 1 2
18242784 10.1016/j.ejmech.2007.12.015 Human immunodeficiency virus 1 2
18242784 10.1016/j.ejmech.2007.12.015 Unchecked 2
18242784 10.1016/j.ejmech.2007.12.015 Human immunodeficiency virus 2 2
19411176 10.1016/j.bmc.2009.04.024 CCRF-CEM 1
19411176 10.1016/j.bmc.2009.04.024 MT4 1
18242784 10.1016/j.ejmech.2007.12.015 MT4 1
18242784 10.1016/j.ejmech.2007.12.015 Human immunodeficiency virus type 1 reverse transcriptase 1
18242784 10.1016/j.ejmech.2007.12.015 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine