Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4465202

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(OCCCC(=O)Nc2ncc(Br)s2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465202
Phase Preclinical
Structure Type MOL
InChI Key LPJBTTAJGCQDJA-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

389.7
MW (Da)
4.67
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.73
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 C14H14BrClN2O2S
MW 389.70
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.07

Activity Summary

EC50 2 meas. best 5.44
IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein Tat
CHEMBL4011
 EC50 5.44 5.44 3600.0 1
Histone-lysine N-methyltransferase SETD1B
CHEMBL4105837
 IC50 4.85 4.85 14000.0 1
HEK293
CHEMBL614818
 EC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein Tat EC50 = 3600.0 nM 5.44 Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harborin... 30973727
Histone-lysine N-methyltransferase SETD1B IC50 = 14000.0 nM 4.85 Inhibition of C-terminal GST-tagged human SET1B (1629 to 1923 amino acids) expre... 30973727
HEK293 EC50 = 26000.0 nM 4.58 Activation of non-specific gene expression in HEK293- FlpIn-FM 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 HEK293 2
30973727 10.1021/acs.jmedchem.9b00462 LIM domain kinase 1 1
30973727 10.1021/acs.jmedchem.9b00462 Interleukin-1 receptor-associated kinase 3 1
30973727 10.1021/acs.jmedchem.9b00462 Glycogen synthase kinase-3 alpha 1
30973727 10.1021/acs.jmedchem.9b00462 Histone-lysine N-methyltransferase SETD1B 1
30973727 10.1021/acs.jmedchem.9b00462 NAD-dependent protein deacetylase sirtuin-1 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 11 1
30973727 10.1021/acs.jmedchem.9b00462 Polyamine deacetylase HDAC10 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 9 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 8 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 7 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 6 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 5 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 4 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 3 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 2 1
30973727 10.1021/acs.jmedchem.9b00462 Histone deacetylase 1 1
30973727 10.1021/acs.jmedchem.9b00462 Unchecked 1
30973727 10.1021/acs.jmedchem.9b00462 HepG2 1

Data from ChEMBL 36 via Core Engine