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Compound Detail

CHEMBL3926000

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Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCOCC2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3926000
Phase Preclinical
Structure Type MOL
InChI Key OECWOMUGQVHRAA-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.46
ALogP
6
HBA
2
HBD
102.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O5S
MW 417.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.47

Activity Summary

Ki 5 meas. best 8.96
EC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.96 8.286 1.1 5
MX1
CHEMBL613704
 EC50 7.14 7.14 72.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.05 7.05 90.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 233.33 mL.min-1.kg-1 Rattus norvegicus
CL 90.0 mL.min-1.kg-1 Mus musculus
CL 30.0 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 = 6.7 nM 8.17 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 6.7 nM 8.17 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 68.0 nM 7.17 Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 resid... 28949521
MX1 EC50 = 72.0 nM 7.14 Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... 28949521
Bromodomain-containing protein 4 EC50 = 90.0 nM 7.05 Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400... 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