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Compound Detail

CHEMBL4096313

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Cn1cc(-c2cc(S(C)(=O)=O)ccc2N[C@H]2CC[C@H](NCc3ccc4ccccc4c3)CC2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096313
Phase Preclinical
Structure Type MOL
InChI Key SSNUDWPSNDXYFX-SOAUALDESA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

554.7
MW (Da)
5.60
ALogP
6
HBA
3
HBD
96.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34N4O3S
MW 554.72
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.78

Activity Summary

Ki 6 meas. best 8.96
EC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.96 8.81 1.1 6
MX1
CHEMBL613704
 EC50 8.0 8.0 10.0 2

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 Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown orig... 28195723
Bromodomain-containing protein 4 Ki = 1.1 nM 8.96 Inhibition of biotinylated Acetyl-Histone H4 (Lys5, 8, 12, 16) peptide binding t... 30542529
Bromodomain-containing protein 4 Ki = 1.1 nM 8.96 TR-FRET Assay (BD1: amino acids K57-E168): Compound dilution series were prepare... -
Bromodomain-containing protein 4 Ki = 2.2 nM 8.66 Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown ori... 28195723
Bromodomain-containing protein 4 Ki = 2.2 nM 8.66 Inhibition of biotinylated Acetyl-Histone H4 (Lys5, 8, 12, 16) peptide binding t... 30542529
Bromodomain-containing protein 4 Ki = 2.2 nM 8.66 TR-FRET Assay (BD2: amino acids E352-E168): Compound dilution series were prepar... -
MX1 EC50 = 10.0 nM 8.0 Antiproliferative activity against human MX1 cells incubated for >= 72 hrs by Ce... 28195723
MX1 EC50 = 10.0 nM 8.0 Antiproliferative activity against human MX1 cells 30542529

Literature References

PubMed DOI Target Context # Activities
28195723 10.1021/acs.jmedchem.6b01761 Bromodomain-containing protein 4 2
30542529 10.1039/C8MD00198G Bromodomain-containing protein 4 2
28195723 10.1021/acs.jmedchem.6b01761 MX1 1
30542529 10.1039/C8MD00198G MX1 1

Data from ChEMBL 36 via Core Engine