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Compound Detail

CHEMBL5184876

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CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184876
Phase Preclinical
Structure Type MOL
InChI Key LMYMWXJBPLXESU-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

469.0
MW (Da)
5.41
ALogP
5
HBA
1
HBD
77.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21ClN2O4S
MW 468.96
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.17

Activity Summary

Kd 6 meas. best 8.64
IC50 1 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.64 8.5033 2.3 3
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.3 8.1467 5.0 3
MM1.S
CHEMBL4296471
 IC50 8.07 8.07 8.5 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.233 hr Mus musculus
T1/2 4.983 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 2.3 nM 8.64 Binding affinity to BRD4-T (unknown origin) 35867655
Bromodomain-containing protein 4 Kd = 3.6 nM 8.44 Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacteri... 35867655
Bromodomain-containing protein 4 Kd = 3.7 nM 8.43 Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacter... 35867655
Bromodomain testis-specific protein Kd = 5.0 nM 8.3 Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacteri... 35867655
Bromodomain testis-specific protein Kd = 6.0 nM 8.22 Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) ... 35867655
MM1.S IC50 = 8.5 nM 8.07 Growth inhibition of human MM1.S cells incubated for 72 hrs by CellTiter-Blue as... 35867655
Bromodomain testis-specific protein Kd = 12.0 nM 7.92 Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacter... 35867655

Literature References

PubMed DOI Target Context # Activities
35867655 10.1021/acs.jmedchem.2c00453 Bromodomain-containing protein 4 3
35867655 10.1021/acs.jmedchem.2c00453 Bromodomain testis-specific protein 3
35867655 10.1021/acs.jmedchem.2c00453 ADMET 3
35867655 10.1021/acs.jmedchem.2c00453 MM1.S 1

Data from ChEMBL 36 via Core Engine