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Compound Detail

CHEMBL3942897

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Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2cccnc2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942897
Phase Preclinical
Structure Type MOL
InChI Key HEEOXLUVHGNZHB-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.09
ALogP
6
HBA
2
HBD
106.1
PSA (Ų)
0.53
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 C20H18N4O4S
MW 410.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.04

Activity Summary

Ki 5 meas. best 8.74
EC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.74 8.584 1.8 5
MX1
CHEMBL613704
 EC50 7.47 7.47 34.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.17 7.17 67.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 350.0 mL.min-1.kg-1 Rattus norvegicus
CL 533.33 mL.min-1.kg-1 Mus musculus
CL 86.67 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 = 1.8 nM 8.74 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 1.8 nM 8.74 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 2.4 nM 8.62 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 2.4 nM 8.62 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 6.3 nM 8.2 Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 resid... 28949521
MX1 EC50 = 34.0 nM 7.47 Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... 28949521
Bromodomain-containing protein 4 EC50 = 67.0 nM 7.17 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