Compound Detail

CHEMBL5428009

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C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5428009
Phase	Preclinical
Structure Type	MOL
InChI Key	KXXHZDPNIIOTSH-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.4

MW (Da)

2.81

ALogP

HBA

HBD

75.3

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 8.3

EC50 3 meas. best 6.52

IC50 2 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein polybromo-1 CHEMBL1795184	Kd	8.3	7.85	5.0	2
Probable global transcription activator SNF2L2 CHEMBL2362979	Kd	7.7	7.7	20.0	1
Transcription activator BRG1 CHEMBL3085620	Kd	7.4	7.4	40.0	1
Unchecked CHEMBL612545	IC50	7.07	7.07	84.6	1
Oxysterols receptor LXR-beta CHEMBL4093	EC50	6.52	6.52	300.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	IC50	5.8	5.8	1600.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	5.32	5.32	4800.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	EC50	5.09	5.09	8200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein polybromo-1	Kd	=	5.0	nM	8.3	Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio...	37702400
Probable global transcription activator SNF2L2	Kd	=	20.0	nM	7.7	Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b...	37702400
Protein polybromo-1	Kd	=	40.0	nM	7.4	Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociatio...	37702400
Transcription activator BRG1	Kd	=	40.0	nM	7.4	Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant b...	37702400
Unchecked	IC50	=	84.6	nM	7.07	BRG1 TR-FRET Binding Assay: His-BRG1 (A1448-S1575; Swiss Prot P51532; mhhhhhhgsl...	-
Oxysterols receptor LXR-beta	EC50	=	300.0	nM	6.52	Binding affinity to LXRbeta (unknown origin) by Lanthascreen TR-FRET assay	37702400
Nuclear receptor subfamily 1 group I member 2	IC50	=	1600.0	nM	5.8	Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay	37702400
Nuclear receptor subfamily 1 group I member 2	EC50	=	4800.0	nM	5.32	Agonist activity at PXR (unknown origin) by cellular reporter assay	37702400
Oxysterols receptor LXR-alpha	EC50	=	8200.0	nM	5.09	Agonist activity at LXRalpha in GeneBLAzer LXRalpha-UAS-bla HEK 293T cells prein...	37702400

PubMed	DOI	Target Context	# Activities
37702400	10.1021/acs.jmedchem.3c01149	Unchecked	3
37702400	10.1021/acs.jmedchem.3c01149	Protein polybromo-1	2
37702400	10.1021/acs.jmedchem.3c01149	Nuclear receptor subfamily 1 group I member 2	2
37702400	10.1021/acs.jmedchem.3c01149	Oxysterols receptor LXR-alpha	2
37702400	10.1021/acs.jmedchem.3c01149	Oxysterols receptor LXR-beta	2
37702400	10.1021/acs.jmedchem.3c01149	Probable global transcription activator SNF2L2	1
37702400	10.1021/acs.jmedchem.3c01149	Transcription activator BRG1	1
37702400	10.1021/acs.jmedchem.3c01149	Retinoic acid receptor RXR-alpha	1
37702400	10.1021/acs.jmedchem.3c01149	Nuclear receptor subfamily 1 group I member 3	1
37702400	10.1021/acs.jmedchem.3c01149	Peroxisome proliferator-activated receptor alpha	1
37702400	10.1021/acs.jmedchem.3c01149	Peroxisome proliferator-activated receptor delta	1
37702400	10.1021/acs.jmedchem.3c01149	Peroxisome proliferator-activated receptor gamma	1

Data from ChEMBL 36 via Core Engine