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Compound Detail

CHEMBL4549436

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N#Cc1cnc(NC(=O)CCCOc2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549436
Phase Preclinical
Structure Type MOL
InChI Key FSSKJYAKNOXFJJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.81
ALogP
5
HBA
1
HBD
75.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N3O2S
MW 287.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.85

Activity Summary

EC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein Tat
CHEMBL4011
 EC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 EC50 4.55 4.55 28000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 198.0 mL.min-1.g-1 Homo sapiens
CL 114.0 mL.min-1.g-1 Mus musculus
T1/2 0.15 hr Homo sapiens
T1/2 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein Tat EC50 = 11000.0 nM 4.96 Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harborin... 30973727
Unchecked EC50 = 28000.0 nM 4.55 Activation of non-specific gene expression in human J-Lat 10.6 cells harboring L... 30973727

Literature References

PubMed DOI Target Context # Activities
30973727 10.1021/acs.jmedchem.9b00462 Protein Tat 4
30973727 10.1021/acs.jmedchem.9b00462 ADMET 4
30973727 10.1021/acs.jmedchem.9b00462 HEK293 3
30973727 10.1021/acs.jmedchem.9b00462 No relevant target 2
30973727 10.1021/acs.jmedchem.9b00462 HepG2 1
30973727 10.1021/acs.jmedchem.9b00462 Unchecked 1

Data from ChEMBL 36 via Core Engine