Compound Detail

CHEMBL5207330

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CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5207330
Phase	Preclinical
Structure Type	MOL
InChI Key	FHRKRGDHMCCDEO-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

1.49

ALogP

HBA

HBD

95.6

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 5 meas. best 8.0

IC50 3 meas. best 7.46

EC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transcription activator BRG1 CHEMBL3085620	Kd	8.0	7.665	10.0	2
Probable global transcription activator SNF2L2 CHEMBL2362979	Kd	7.8	7.8	16.0	1
Protein polybromo-1 CHEMBL1795184	Kd	7.75	7.03	18.0	2
Transcription activator BRG1 CHEMBL3085620	IC50	7.46	7.46	35.0	1
Unchecked CHEMBL612545	IC50	7.46	7.46	34.6	1
Probable global transcription activator SNF2L2 CHEMBL2362979	EC50	7.0	7.0	100.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	4.47	4.47	34000.0	1

Parameter	Value	Units	Species
CL	21.0	mL.min-1.kg-1	Mus musculus
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
CL	6.2	mL.min-1.kg-1	Homo sapiens
CL	16.0	mL.min-1.kg-1	Mus musculus
CL	52.0	mL.min-1.kg-1	Mus musculus
Cmax	1000.0	nM	Mus musculus
F	59.0	%	Mus musculus
Fu	0.31	-	Mus musculus
T1/2	1.1	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transcription activator BRG1	Kd	=	10.0	nM	8.0	Binding affinity to human SMARCA4 (A1448 to S1575 residues) expressed in bacteri...	35930799
Probable global transcription activator SNF2L2	Kd	=	16.0	nM	7.8	Binding affinity to human SMARCA2 (S1337 to Q1486 residues) expressed in bacteri...	35930799
Protein polybromo-1	Kd	=	18.0	nM	7.75	Binding affinity to human PBRM1 bromodomain 5 (S645 to D766 residues) expressed ...	35930799
Transcription activator BRG1	IC50	=	35.0	nM	7.46	Inhibition of His-tagged SMARCA4 (unknown origin) (1448 to 1575 residues) using ...	35930799
Unchecked	IC50	=	34.6	nM	7.46	BRG1 TR-FRET Binding Assay: His-BRG1 (A1448-S1575; Swiss Prot P51532; mhhhhhhgsl...	-
Transcription activator BRG1	Kd	=	47.0	nM	7.33	Binding affinity to His6/FLAG-tagged SMARCA4 (unknown origin) by isothermal titr...	35930799
Probable global transcription activator SNF2L2	EC50	=	100.0	nM	7.0	Inhibition of SMARAC2 isoform B (unknown origin) expressed in U2OS cells co-expr...	35930799
Protein polybromo-1	Kd	=	490.0	nM	6.31	Binding affinity to human PBRM1 bromodomain 2 (S178 to E291 residues) expressed ...	35930799
Bromodomain-containing protein 4	IC50	=	34000.0	nM	4.47	Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay	35930799

PubMed	DOI	Target Context	# Activities
35930799	10.1021/acs.jmedchem.2c00662	ADMET	15
35930799	10.1021/acs.jmedchem.2c00662	Transcription activator BRG1	3
35930799	10.1021/acs.jmedchem.2c00662	Probable global transcription activator SNF2L2	2
35930799	10.1021/acs.jmedchem.2c00662	Protein polybromo-1	2
35930799	10.1021/acs.jmedchem.2c00662	No relevant target	2
37702400	10.1021/acs.jmedchem.3c01149	Nuclear receptor subfamily 1 group I member 2	2
35930799	10.1021/acs.jmedchem.2c00662	Bromodomain-containing protein 4	1
35930799	10.1021/acs.jmedchem.2c00662	Cytochrome P450 3A4	1
35930799	10.1021/acs.jmedchem.2c00662	Cytochrome P450 2C8	1
35930799	10.1021/acs.jmedchem.2c00662	Cytochrome P450 2C19	1
35930799	10.1021/acs.jmedchem.2c00662	Cytochrome P450 1A2	1
35930799	10.1021/acs.jmedchem.2c00662	Cytochrome P450 2C9	1
35930799	10.1021/acs.jmedchem.2c00662	Cytochrome P450 2D6	1
37702400	10.1021/acs.jmedchem.3c01149	Oxysterols receptor LXR-alpha	1
37702400	10.1021/acs.jmedchem.3c01149	Oxysterols receptor LXR-beta	1
37702400	10.1021/acs.jmedchem.3c01149	Aryl hydrocarbon receptor	1

Data from ChEMBL 36 via Core Engine