Compound Detail

CHEMBL171804

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL171804
Phase	Preclinical
Structure Type	MOL
InChI Key	IOWMKBFJCNLRTC-XWXSNNQWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.7

MW (Da)

6.36

ALogP

HBA

HBD

40.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 8 meas. best 6.89

Ki 3 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1741186	Ki	8.0	8.0	10.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	EC50	6.89	6.89	130.0	1
Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604	EC50	6.82	6.72	150.0	3
Oxysterol-binding protein 1 CHEMBL4523203	Ki	6.48	6.48	330.0	1
Oxysterol-binding protein 2 CHEMBL5465343	Ki	6.4	6.4	400.0	1
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	EC50	6.28	6.28	530.0	1
Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680	EC50	6.19	6.19	650.0	1
Unchecked CHEMBL612545	EC50	6.19	5.855	650.0	2

Parameter	Value	Units	Species
CL	98.33	mL.min-1.kg-1	Rattus norvegicus
CL	91.67	mL.min-1.kg-1	Rattus norvegicus
F	9.0	%	Rattus norvegicus
F	10.0	%	Rattus norvegicus
T1/2	0.54	hr	Rattus norvegicus
T1/2	0.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	Ki	=	10.0	nM	8.0	Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR gamma ligand bindi...	-
Oxysterols receptor LXR-alpha	EC50	=	130.0	nM	6.89	Concentration required for half maximal activity was calculated in human nuclear...	11300870
Glutamate NMDA receptor; GRIN1/GRIN2A	EC50	=	150.0	nM	6.82	Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably...	31390523
Glutamate NMDA receptor; GRIN1/GRIN2A	EC50	=	150.0	nM	6.82	Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably...	35785990
Glutamate NMDA receptor; GRIN1/GRIN2A	EC50	=	300.0	nM	6.52	Positive allosteric modulation of recombinant human GluN1/GluN2A receptor expres...	31390523
Oxysterol-binding protein 1	Ki	=	330.0	nM	6.48	Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate...	36916802
Oxysterol-binding protein 2	Ki	=	400.0	nM	6.4	Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate...	36916802
Glutamate NMDA receptor; GRIN1/GRIN2B	EC50	=	530.0	nM	6.28	Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably...	31390523
Glutamate NMDA receptor; Grin1/Grin2a	EC50	=	650.0	nM	6.19	Positive allosteric modulation of recombinant rat GluN1/GluN2A receptor expresse...	31390523
Unchecked	EC50	=	650.0	nM	6.19	Positive allosteric modulation of recombinant dog GluN1/GluN2A receptor expresse...	31390523
Unchecked	EC50	=	3000.0	nM	5.52	Agonist activity at hedgehog receptor	20708941

PubMed	DOI	Target Context	# Activities
18024584	10.1073/pnas.0709695104	H4	11
31390523	10.1021/acs.jmedchem.9b00591	ADMET	6
31390523	10.1021/acs.jmedchem.9b00591	Glutamate NMDA receptor; Grin1/Grin2a	6
35785990	10.1021/acs.jmedchem.2c00313	ADMET	3
11300870	10.1021/jm0004749	Oxysterols receptor LXR-alpha	2
31390523	10.1021/acs.jmedchem.9b00591	Unchecked	2
31390523	10.1021/acs.jmedchem.9b00591	Glutamate NMDA receptor; GRIN1/GRIN2B	2
35785990	10.1021/acs.jmedchem.2c00313	Glutamate NMDA receptor; GRIN1/GRIN2A	2
20708941	10.1016/j.bmc.2010.07.038	Unchecked	1
-	10.1039/C3MD00005B	Nuclear receptor ROR-gamma	1
36916802	10.1021/acs.jmedchem.2c01025	Oxysterol-binding protein 1	1
36916802	10.1021/acs.jmedchem.2c01025	Oxysterol-binding protein 2	1

Data from ChEMBL 36 via Core Engine