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Compound Detail

CHEMBL4210405

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CC(=O)N1c2ccc(-c3ccsc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210405
Phase Preclinical
Structure Type MOL
InChI Key VDHPCDUFNMXSRQ-SCLBCKFNSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.74
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O3S
MW 372.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.06

Activity Summary

Kd 6 meas. best 7.77
IC50 2 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.77 7.3233 17.0 6
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.97 5.625 1080.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Kd = 17.12 nM 7.77 Binding affinity to BRD2 bromodomain 2 (348 to 455 residues) (unknown origin) by... 29170024
Bromodomain-containing protein 2 Kd = 17.0 nM 7.77 Isothermal Titration Calorimetry Analysis of Binding to Brd2-BD1 and Brd2-BD2: B... -
Bromodomain-containing protein 2 Kd = 72.0 nM 7.14 Binding affinity to His-tagged BRD2 bromodomain 2 (unknown origin) by SPR assay 29170024
Bromodomain-containing protein 2 Kd = 71.65 nM 7.14 Binding affinity to BRD2 bromodomain 1 (74 to 194 residues) (unknown origin) by ... 29170024
Bromodomain-containing protein 2 Kd = 72.0 nM 7.14 Isothermal Titration Calorimetry Analysis of Binding to Brd2-BD1 and Brd2-BD2: B... -
Bromodomain-containing protein 2 Kd = 105.0 nM 6.98 Binding affinity to His-tagged BRD2 bromodomain 1 (unknown origin) by SPR assay 29170024
Bromodomain-containing protein 2 IC50 = 1080.0 nM 5.97 Inhibition of recombinant human BRD2 bromodomain 2 (342 to 460 residues) using b... 29170024
Bromodomain-containing protein 2 IC50 = 5210.0 nM 5.28 Inhibition of recombinant human BRD2 bromodomain 1 (49 to 170 residues) using bi... 29170024

Literature References

PubMed DOI Target Context # Activities
29170024 10.1016/j.bmc.2017.10.042 Bromodomain-containing protein 2 6
29170024 10.1016/j.bmc.2017.10.042 Unchecked 3

Data from ChEMBL 36 via Core Engine