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

CHEMBL3980661

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
Cn1cc(-c2cc(S(N)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3980661
Phase Preclinical
Structure Type MOL
InChI Key VDNCUTQIFKFSCK-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
2.97
ALogP
5
HBA
2
HBD
107.2
PSA (Ų)
0.55
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 C20H17N3O4S
MW 395.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

Ki 5 meas. best 8.96
EC50 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.96 8.496 1.1 5
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.41 7.41 39.0 1
MX1
CHEMBL613704
 EC50 7.25 7.25 56.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1316.67 mL.min-1.kg-1 Rattus norvegicus
CL 516.67 mL.min-1.kg-1 Mus musculus
CL 43.33 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 1.1 nM 8.96 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 1.1 nM 8.96 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 3.6 nM 8.44 Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 resid... 28949521
Bromodomain-containing protein 4 Ki = 8.7 nM 8.06 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 8.7 nM 8.06 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 EC50 = 39.0 nM 7.41 Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400... 28949521
MX1 EC50 = 56.0 nM 7.25 Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... 28949521

Literature References

PubMed DOI Target Context # Activities
28949521 10.1021/acs.jmedchem.7b00746 Liver 3
28949521 10.1021/acs.jmedchem.7b00746 Bromodomain-containing protein 4 2
28949521 10.1021/acs.jmedchem.7b00746 ADMET 1
28949521 10.1021/acs.jmedchem.7b00746 MX1 1

Data from ChEMBL 36 via Core Engine