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Compound Detail

CHEMBL238115

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CC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnn3)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238115
Phase Preclinical
Structure Type MOL
InChI Key WELZLTSZYGTAHI-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.68
ALogP
7
HBA
1
HBD
117.1
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 C21H21N7O3S
MW 451.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

IC50 13 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus
CHEMBL613758
 IC50 8.7 6.75 2.0 12
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus IC50 = 2.0 nM 8.7 Antiviral activity against HIV 584.000220 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 8.0 nM 8.1 Antiviral activity against HIV 584.000241 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 46.0 nM 7.34 Antiviral activity against HIV 589.000049 by viral replication assay 18052117
Human immunodeficiency virus 1 IC50 = 54.0 nM 7.27 Antiviral activity against HIV1 pseudovirus in U87 cells expressing CD4 and CCR5... 18052117
Human immunodeficiency virus IC50 = 116.0 nM 6.94 Antiviral activity against HIV 584.000088 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 267.0 nM 6.57 Antiviral activity against HIV 584.000030 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 330.0 nM 6.48 Antiviral activity against HIV 589.000821 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 460.0 nM 6.34 Antiviral activity against HIV 584.000063P1B by viral replication assay 18052117
Human immunodeficiency virus IC50 = 465.0 nM 6.33 Antiviral activity against HIV 208.000923 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 492.0 nM 6.31 Antiviral activity against HIV 589.000033 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 513.0 nM 6.29 Antiviral activity against HIV 589.000016 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 1400.0 nM 5.85 Antiviral activity against HIV 584.000058 by viral replication assay 18052117
Human immunodeficiency virus IC50 = 1800.0 nM 5.75 Antiviral activity against HIV 584.000039 by viral replication assay 18052117

Literature References

PubMed DOI Target Context # Activities
18052117 10.1021/jm070650e Human immunodeficiency virus 12
18052117 10.1021/jm070650e Human immunodeficiency virus 1 1
18052117 10.1021/jm070650e ADMET 1

Data from ChEMBL 36 via Core Engine