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Compound Detail

CHEMBL3189250

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C=CC(=O)Nc1ccc(Nc2nc(N[C@H]3CC[C@H](N(C)C)CC3)nc3c2ncn3C(C)C)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3189250
Phase Preclinical
Structure Type MOL
InChI Key VHNVOCMDGVYEFO-APKPHLMVSA-N
Parent Compound CHEMBL1712353
Active Moiety CHEMBL1712353
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
4.56
ALogP
8
HBA
3
HBD
100.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35F3N8O3
MW 576.62
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

IC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 IC50 6.39 6.31 410.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 170.0 nM 6.77 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 410.0 nM 6.39 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Unchecked IC50 = 593.0 nM 6.23 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -

Data from ChEMBL 36 via Core Engine