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Compound Detail

CHEMBL3963357

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CCS(=O)(=O)Nc1ccc(OCC(C)(C)C)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3963357
Phase Preclinical
Structure Type MOL
InChI Key MAEDJUGOIKDPTL-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.72
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N3O4S
MW 417.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.02

Activity Summary

Ki 5 meas. best 7.87
EC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.87 7.732 13.6 5
MX1
CHEMBL613704
 EC50 7.11 7.11 77.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.1 7.1 79.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 433.33 mL.min-1.kg-1 Rattus norvegicus
CL 1033.33 mL.min-1.kg-1 Mus musculus
CL 283.33 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 = 13.6 nM 7.87 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 13.6 nM 7.87 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 17.8 nM 7.75 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 17.8 nM 7.75 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 38.0 nM 7.42 Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 resid... 28949521
MX1 EC50 = 77.0 nM 7.11 Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... 28949521
Bromodomain-containing protein 4 EC50 = 79.0 nM 7.1 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