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Compound Detail

CHEMBL1422849

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CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1422849
Phase Preclinical
Structure Type MOL
InChI Key NGAPBLRRJSKIRT-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.69
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24F3N3O
MW 415.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

EC50 4 meas. best 5.75
IC50 4 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.82 6.82 150.0 1
Unchecked
CHEMBL612545
 EC50 5.75 5.75 1780.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.74 5.74 1822.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.52 5.52 3022.0 1
Streptococcus
CHEMBL612313
 EC50 5.46 5.46 3501.0 1
Unchecked
CHEMBL612545
 IC50 4.41 4.3367 39390.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 150.0 nM 6.82 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Unchecked EC50 = 1780.0 nM 5.75 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Streptokinase A EC50 = 1822.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 3022.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3501.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 39390.0 nM 4.41 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 46070.0 nM 4.34 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 55080.0 nM 4.26 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Chymotrypsin 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine