Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5085843

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1)N(CCCC#Cc1cccc3c1N[C@H](C)CC(=O)N3)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085843
Phase Preclinical
Structure Type MOL
InChI Key BDAIQDRMTRKUET-GOSISDBHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.42
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O2
MW 403.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.38

Activity Summary

Kd 2 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 Kd 6.81 6.805 154.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein Kd = 154.0 nM 6.81 Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 ... 34255515
CREB-binding protein Kd = 158.49 nM 6.8 Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 ... 34255515

Literature References

PubMed DOI Target Context # Activities
34255515 10.1021/acs.jmedchem.1c00348 CREB-binding protein 2
34255515 10.1021/acs.jmedchem.1c00348 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine