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Compound Detail

CHEMBL4854196

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CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc(Cc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854196
Phase Preclinical
Structure Type MOL
InChI Key ZJCKEJXKMKEPDQ-SAABIXHNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.07
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O3
MW 367.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 398.11 nM 6.4 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD... 34232650

Literature References

PubMed DOI Target Context # Activities
34232650 10.1021/acs.jmedchem.0c02155 Bromodomain-containing protein 4 3
34232650 10.1021/acs.jmedchem.0c02155 No relevant target 2
34232650 10.1021/acs.jmedchem.0c02155 ADMET 1

Data from ChEMBL 36 via Core Engine