Compound Detail

CHEMBL5412292

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C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccccc2O)nnc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5412292
Phase	Preclinical
Structure Type	MOL
InChI Key	NLFXZOJMKTYTIY-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.5

MW (Da)

2.88

ALogP

HBA

HBD

104.8

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transcription activator BRG1 CHEMBL3085620	Kd	8.7	8.7	2.0	1
Probable global transcription activator SNF2L2 CHEMBL2362979	Kd	8.52	8.52	3.0	1
Protein polybromo-1 CHEMBL1795184	Kd	8.05	7.255	9.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transcription activator BRG1	Kd	=	2.0	nM	8.7	Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant b...	37702400
Probable global transcription activator SNF2L2	Kd	=	3.0	nM	8.52	Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b...	37702400
Protein polybromo-1	Kd	=	9.0	nM	8.05	Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociatio...	37702400
Protein polybromo-1	Kd	=	350.0	nM	6.46	Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio...	37702400

PubMed	DOI	Target Context	# Activities
37702400	10.1021/acs.jmedchem.3c01149	Protein polybromo-1	2
37702400	10.1021/acs.jmedchem.3c01149	Probable global transcription activator SNF2L2	1
37702400	10.1021/acs.jmedchem.3c01149	Transcription activator BRG1	1

Data from ChEMBL 36 via Core Engine