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

CHEMBL3973984

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(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3973984
Phase Preclinical
Structure Type MOL
InChI Key CGASLGCHTWREOZ-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.73
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.57
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 C21H18N2O4S
MW 394.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.69

Activity Summary

Ki 5 meas. best 8.77
EC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.77 8.432 1.7 5
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.3 7.3 50.0 1
MX1
CHEMBL613704
 EC50 7.28 7.28 52.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1083.33 mL.min-1.kg-1 Rattus norvegicus
CL 383.33 mL.min-1.kg-1 Mus musculus
CL 91.67 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 = 1.7 nM 8.77 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 1.7 nM 8.77 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 5.8 nM 8.24 Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 resid... 28949521
Bromodomain-containing protein 4 Ki = 6.4 nM 8.19 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 6.4 nM 8.19 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 EC50 = 50.0 nM 7.3 Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400... 28949521
MX1 EC50 = 52.0 nM 7.28 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