Compound Detail

CHEMBL81602

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Cc1ccc(NC(=N)Nc2ccc(C)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL81602
Phase	Preclinical
Structure Type	MOL
InChI Key	FXQVBOJLSKRNLL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

239.3

MW (Da)

3.76

ALogP

HBA

HBD

47.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H17N3
MW	239.32
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	-0.52

Activity Summary

IC50 7 meas. best 6.27

Ki 6 meas. best 8.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.51	7.65	3.1	2
Unchecked CHEMBL612545	Ki	7.7	7.7	20.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.19	7.19	63.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	6.75	6.75	177.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	IC50	6.27	6.27	535.0	2
Sigma 2 receptor CHEMBL613288	Ki	5.81	5.81	1540.0	1
Sodium channel protein type 2 subunit alpha CHEMBL3399	IC50	5.04	5.04	9210.0	1
Glutamate NMDA receptor CHEMBL1907608	IC50	4.99	4.935	10200.0	2
Glutamate [NMDA] receptor CHEMBL2094124	IC50	4.88	4.695	13300.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	3.1	nM	8.51	Binding affinity was evaluated against sigma-1 binding site in guinea pig, using...	8496936
Unchecked	Ki	=	20.0	nM	7.7	Displacement of [3H]ditolylguanidine from sigma 2 receptor in rat liver membrane	17967001
Sigma non-opioid intracellular receptor 1	Ki	=	63.9	nM	7.19	Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazoci...	12383018
Sigma non-opioid intracellular receptor 1	Ki	=	164.0	nM	6.79	Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of gui...	12383018
Sigma non-opioid intracellular receptor 1	Ki	=	177.0	nM	6.75	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me...	17967001
Sigma non-opioid intracellular receptor 1	IC50	=	535.0	nM	6.27	Tested in vitro for the concentration required to inhibit specific [3H]DTG radio...	8295213
Sigma non-opioid intracellular receptor 1	IC50	=	535.0	nM	6.27	In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in...	1975275
Sigma 2 receptor	Ki	=	1540.0	nM	5.81	The Binding affinity was evaluated using [3H]DTG -(+)-Dextrallorphan] in rat liv...	8496936
Sodium channel protein type 2 subunit alpha	IC50	=	9210.0	nM	5.04	Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line...	9703475
Glutamate NMDA receptor	IC50	=	10200.0	nM	4.99	Displacement of [3H]MK-801 from rat brain membrane N-methyl-D-aspartate glutamat...	9703475
Glutamate NMDA receptor	IC50	=	13300.0	nM	4.88	In vitro concentration required to inhibit specific [3H]MK-801 radioligand bindi...	8295213
Glutamate [NMDA] receptor	IC50	=	13300.0	nM	4.88	In vitro inhibitory activity against [3H](+)-MK-801 binding to PCP receptor in g...	1975275
Glutamate [NMDA] receptor	IC50	=	31000.0	nM	4.51	In vitro inhibitory activity against [3H]-TCP binding to PCP receptor in guinea ...	1975275

Literature References

PubMed	DOI	Target Context	# Activities
12383018	10.1021/jm020889p	Sigma non-opioid intracellular receptor 1	2
1975275	10.1021/jm00171a016	Glutamate [NMDA] receptor	2
8496936	10.1021/jm00057a006	Sigma non-opioid intracellular receptor 1	2
17967001	10.1021/jm070620b	Unchecked	2
12383018	10.1021/jm020889p	Unchecked	1
9703475	10.1021/jm980134b	Sodium channel protein type 2 subunit alpha	1
9703475	10.1021/jm980134b	Glutamate NMDA receptor	1
9703475	10.1021/jm980134b	Unchecked	1
9703475	10.1021/jm980134b	No relevant target	1
8295213	10.1021/jm00028a009	Glutamate NMDA receptor	1
8295213	10.1021/jm00028a009	Sigma non-opioid intracellular receptor 1	1
1975275	10.1021/jm00171a016	Sigma non-opioid intracellular receptor 1	1
8496936	10.1021/jm00057a006	Sigma 2 receptor	1
17967001	10.1021/jm070620b	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine