Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4633982

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633982
Phase Preclinical
Structure Type MOL
InChI Key WYKMWZDXNRNMFC-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
5.79
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23F3N4O2
MW 492.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.07

Activity Summary

Ki 7 meas. best 6.02
IC50 3 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 14
CHEMBL1770046
 IC50 6.61 6.61 246.0 2
P2Y purinoceptor 14
CHEMBL4518
 IC50 6.18 6.18 664.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.02 6.02 960.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.83 5.83 1480.0 1
Unchecked
CHEMBL612545
 Ki 5.68 5.68 2090.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.57 5.57 2710.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.42 5.42 3790.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.27 5.27 5330.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0125 - Homo sapiens
Fu 0.0133 - Mus musculus
Fu - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 14 IC50 = 246.0 nM 6.61 Displacement of Alexafluor488 labeled 4-(4-(1-(4-(1-(6-(4-(6-amino-3-imino-4,5-d... 32551012
P2Y purinoceptor 14 IC50 = 246.0 nM 6.61 Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incu... 32787142
P2Y purinoceptor 14 IC50 = 664.0 nM 6.18 Displacement of Alexafluor488 labeled 4-(4-(1-(4-(1-(6-(4-(6-amino-3-imino-4,5-d... 32551012
Alpha-2A adrenergic receptor Ki = 960.0 nM 6.02 Binding affinity to adrenergic alpha2A receptor (unknown origin) 32787142
Sigma non-opioid intracellular receptor 1 Ki = 1480.0 nM 5.83 Binding affinity to sigma 1 receptor (unknown origin) 32787142
Unchecked Ki = 2090.0 nM 5.68 Binding affinity to sigma 2 receptor (unknown origin) 32787142
Alpha-2C adrenergic receptor Ki = 2710.0 nM 5.57 Binding affinity to adrenergic alpha2C receptor (unknown origin) 32787142
Delta-type opioid receptor Ki = 3790.0 nM 5.42 Binding affinity to DOR (unknown origin) 32787142
Delta-type opioid receptor Ki = 3790.0 nM 5.42 Binding affinity to DOR (unknown origin) 32787142
Alpha-2B adrenergic receptor Ki = 5330.0 nM 5.27 Binding affinity to adrenergic alpha2B receptor (unknown origin) 32787142

Literature References

PubMed DOI Target Context # Activities
32551012 10.1021/acsmedchemlett.0c00115 Mus musculus 8
32787142 10.1021/acs.jmedchem.0c00745 ADMET 3
32551012 10.1021/acsmedchemlett.0c00115 P2Y purinoceptor 14 2
32787142 10.1021/acs.jmedchem.0c00745 Delta-type opioid receptor 2
32787142 10.1021/acs.jmedchem.0c00745 Unchecked 2
32787142 10.1021/acs.jmedchem.0c00745 Cannabinoid receptor 1 2
32787142 10.1021/acs.jmedchem.0c00745 Cannabinoid receptor 2 2
32787142 10.1021/acs.jmedchem.0c00745 Alpha-2A adrenergic receptor 1
32787142 10.1021/acs.jmedchem.0c00745 P2Y purinoceptor 14 1
32787142 10.1021/acs.jmedchem.0c00745 Sigma non-opioid intracellular receptor 1 1
32787142 10.1021/acs.jmedchem.0c00745 Alpha-2B adrenergic receptor 1
32787142 10.1021/acs.jmedchem.0c00745 Alpha-2C adrenergic receptor 1
32787142 10.1021/acs.jmedchem.0c00745 Mus musculus 1

Data from ChEMBL 36 via Core Engine