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Compound Detail

CHEMBL5406457

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C[C@H]1CCCN1c1cc(-c2ccc[nH]2)nnc1N

Basic Information

ChEMBL ID CHEMBL5406457
Phase Preclinical
Structure Type MOL
InChI Key SQZFINUAVDFPSU-VIFPVBQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.04
ALogP
4
HBA
2
HBD
70.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N5
MW 243.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.85

Activity Summary

Kd 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein polybromo-1
CHEMBL1795184
Kd 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein polybromo-1 Kd = 2800.0 nM 5.55 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