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Compound Detail

CHEMBL1892943

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CCOc1ccc(-c2nc(CSCC(=O)NCCN3CCCC3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1892943
Phase Preclinical
Structure Type MOL
InChI Key BVHWHRPRDBAQPR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
3.49
ALogP
6
HBA
1
HBD
67.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O3S
MW 403.55
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.19

Activity Summary

IC50 3 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 4.98 4.98 10400.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12100.0 1
HEK293
CHEMBL614818
 IC50 4.55 4.55 28430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Unchecked IC50 = 12100.0 nM 4.92 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 28430.0 nM 4.55 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine