Compound Detail

CHEMBL77675

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N=C(Nc1ccccc1)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL77675
Phase	Preclinical
Structure Type	MOL
InChI Key	OWRCNXZUPFZXOS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

211.3

MW (Da)

3.15

ALogP

HBA

HBD

47.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C13H13N3
MW	211.27
Aromatic Rings	2
Heavy Atoms	16
NP-Likeness	-0.41

Activity Summary

IC50 10 meas. best 6.4

Ki 4 meas. best 6.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	IC50	6.4	6.2425	397.0	4
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.15	6.15	713.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.94	5.94	1152.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.94	5.94	1143.0	1
Unchecked CHEMBL612545	Ki	5.92	5.855	1210.0	2
Unchecked CHEMBL612545	IC50	5.88	5.73	1326.0	2
Glutamate NMDA receptor CHEMBL1907608	IC50	5.46	5.46	3450.0	1
Glutamate [NMDA] receptor CHEMBL2094124	IC50	5.46	5.46	3450.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.46	5.46	3444.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	IC50	=	397.0	nM	6.4	Tested in vitro for the concentration required to inhibit specific [3H]DTG radio...	8295213
Sigma non-opioid intracellular receptor 1	IC50	=	397.0	nM	6.4	In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in...	1975275
Sigma non-opioid intracellular receptor 1	IC50	=	400.0	nM	6.4	In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid rec...	1975275
Sigma non-opioid intracellular receptor 1	Ki	=	713.0	nM	6.15	DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)	-
Sodium-dependent noradrenaline transporter	IC50	=	1152.0	nM	5.94	DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-5...	-
Sodium-dependent noradrenaline transporter	Ki	=	1143.0	nM	5.94	DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-5...	-
Unchecked	Ki	=	1210.0	nM	5.92	DRUGMATRIX: Sodium Channel, Site 2 radioligand binding (ligand: [3H] Batrachotox...	-
Unchecked	IC50	=	1326.0	nM	5.88	DRUGMATRIX: Sodium Channel, Site 2 radioligand binding (ligand: [3H] Batrachotox...	-
Unchecked	Ki	=	1625.0	nM	5.79	DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)	-
Sigma non-opioid intracellular receptor 1	IC50	=	1696.0	nM	5.77	DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)	-
Unchecked	IC50	=	2641.0	nM	5.58	DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)	-
Glutamate NMDA receptor	IC50	=	3450.0	nM	5.46	In vitro concentration required to inhibit specific [3H]MK-801 radioligand bindi...	8295213
Glutamate [NMDA] receptor	IC50	=	3450.0	nM	5.46	In vitro inhibitory activity against [3H]-TCP binding to PCP receptor in guinea ...	1975275
Cytochrome P450 2D6	IC50	=	3444.3	nM	5.46	DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)	-

Literature References

PubMed	DOI	Target Context	# Activities
1975275	10.1021/jm00171a016	Sigma non-opioid intracellular receptor 1	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
8295213	10.1021/jm00028a009	Glutamate NMDA receptor	1
8295213	10.1021/jm00028a009	Sigma non-opioid intracellular receptor 1	1
1975275	10.1021/jm00171a016	Glutamate [NMDA] receptor	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine