Compound Detail

CHEMBL78411

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CC(C)(C)c1ccccc1NC(=N)Nc1ccccc1C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL78411
Phase	Preclinical
Structure Type	MOL
InChI Key	LKSZNNRJMOTSDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.5

MW (Da)

5.74

ALogP

HBA

HBD

47.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	IC50	6.45	6.45	356.0	2
Glutamate NMDA receptor CHEMBL1907608	IC50	4.42	4.42	38300.0	1
Glutamate [NMDA] receptor CHEMBL2094124	IC50	4.42	4.42	38300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	IC50	=	356.0	nM	6.45	Tested in vitro for the concentration required to inhibit specific [3H]DTG radio...	8295213
Sigma non-opioid intracellular receptor 1	IC50	=	356.0	nM	6.45	In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in...	1975275
Glutamate NMDA receptor	IC50	=	38300.0	nM	4.42	In vitro concentration required to inhibit specific [3H]MK-801 radioligand bindi...	8295213
Glutamate [NMDA] receptor	IC50	=	38300.0	nM	4.42	In vitro inhibitory activity against [3H](+)-MK-801 binding to PCP receptor in g...	1975275

PubMed	DOI	Target Context	# Activities
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
1975275	10.1021/jm00171a016	Glutamate [NMDA] receptor	1

Data from ChEMBL 36 via Core Engine