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Compound Detail

CHEMBL1312063

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Brc1ccc(-c2nnc3ccc(N4CCN(c5ccccc5)CC4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1312063
Phase Preclinical
Structure Type MOL
InChI Key IYWTYRXXKYFSHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
3.88
ALogP
6
HBA
0
HBD
49.6
PSA (Ų)
0.49
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 C21H19BrN6
MW 435.33
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.05 5.05 8880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-related protein A1 IC50 = 8880.0 nM 5.05 PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein... -

Data from ChEMBL 36 via Core Engine