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Compound Detail

CHEMBL5399079

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C[C@H]1CCCN1c1cc(-c2ccoc2)nnc1N

Basic Information

ChEMBL ID CHEMBL5399079
Phase Preclinical
Structure Type MOL
InChI Key KEPKTMFCMLJTLT-VIFPVBQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.31
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N4O
MW 244.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.48

Activity Summary

Kd 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein polybromo-1
CHEMBL1795184
Kd 5.45 5.45 3550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein polybromo-1 Kd = 3550.0 nM 5.45 Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio... 37702400

Literature References

PubMed DOI Target Context # Activities
37702400 10.1021/acs.jmedchem.3c01149 Protein polybromo-1 2
37702400 10.1021/acs.jmedchem.3c01149 Probable global transcription activator SNF2L2 1
37702400 10.1021/acs.jmedchem.3c01149 Transcription activator BRG1 1

Data from ChEMBL 36 via Core Engine