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Compound Detail

CHEMBL1481849

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CNC[C@@H](CC1CCCCC1)NC[C@H](CC(C)C)NCCc1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1481849
Phase Preclinical
Structure Type MOL
InChI Key AHJHRBOTDGSVSL-BJKOFHAPSA-N
7
Targets
19
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
5.40
ALogP
3
HBA
3
HBD
36.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H42F3N3
MW 441.63
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.23

Activity Summary

EC50 12 meas. best 5.73
IC50 7 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 5.73 5.5325 1860.0 4
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.55 5.55 2788.0 1
Unchecked
CHEMBL612545
 EC50 5.33 5.1525 4692.0 4
Unchecked
CHEMBL612545
 IC50 5.31 4.9117 4880.0 6
Streptokinase A
CHEMBL1293228
 EC50 5.27 5.27 5401.0 1
HEK293
CHEMBL614818
 IC50 5.2 5.2 6347.0 1
Insulin-degrading enzyme
CHEMBL1293287
 EC50 5.18 5.18 6621.0 1
Streptococcus
CHEMBL612313
 EC50 5.03 5.03 9257.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 1860.0 nM 5.73 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 2085.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2656.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus sp. 'group A' EC50 = 2788.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 4692.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 4880.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 5000.0 nM 5.3 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Streptokinase A EC50 = 5401.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 6347.0 nM 5.2 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Insulin-degrading enzyme EC50 = 6621.0 nM 5.18 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
BJ EC50 = 7220.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 7530.0 nM 5.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 7841.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 8865.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Streptococcus EC50 = 9257.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 12800.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 18750.0 nM 4.73 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 19790.0 nM 4.7 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 29000.0 nM 4.54 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine