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Compound Detail

CHEMBL5170488

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CCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(-c2cn(C)c(=O)c3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170488
Phase Preclinical
Structure Type MOL
InChI Key VGOFJMULWAVDMV-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

875.0
MW (Da)
5.76
ALogP
13
HBA
2
HBD
182.5
PSA (Ų)
0.08
QED
3
Ro5 Violations
22
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H50N4O11S2
MW 875.03
Aromatic Rings 6
Heavy Atoms 61
NP-Likeness -0.59

Activity Summary

Kd 6 meas. best 10.24
IC50 1 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 10.24 9.5167 0.1 3
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 10.02 9.6833 0.1 3
MM1.S
CHEMBL4296471
 IC50 9.16 9.16 0.7 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1833 hr Mus musculus
T1/2 5.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain testis-specific protein Kd = 0.058 nM 10.24 Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) ... 35867655
Bromodomain testis-specific protein Kd = 0.089 nM 10.05 Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacteri... 35867655
Bromodomain-containing protein 4 Kd = 0.095 nM 10.02 Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacteri... 35867655
Bromodomain-containing protein 4 Kd = 0.29 nM 9.54 Binding affinity to BRD4-T (unknown origin) 35867655
Bromodomain-containing protein 4 Kd = 0.32 nM 9.49 Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacter... 35867655
MM1.S IC50 = 0.69 nM 9.16 Growth inhibition of human MM1.S cells incubated for 72 hrs by CellTiter-Blue as... 35867655
Bromodomain testis-specific protein Kd = 5.5 nM 8.26 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