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Compound Detail

CHEMBL1893772

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CC(C)(C)c1ccc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1893772
Phase Preclinical
Structure Type MOL
InChI Key IABAUODFXYTVPX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
4.42
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O2
MW 355.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.90

Activity Summary

IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
HEK293
CHEMBL614818
 IC50 5.57 5.57 2680.0 1
Jurkat
CHEMBL397
 IC50 4.7 4.7 19940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 2680.0 nM 5.57 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 19940.0 nM 4.7 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine