Compound Detail

CHEMBL5177096

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Nc1nnc(-c2ccccc2O)cc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177096
Phase	Preclinical
Structure Type	MOL
InChI Key	SDAWPVIWTVUTCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

263.3

MW (Da)

3.10

ALogP

HBA

HBD

72.0

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13N3O
MW	263.30
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-0.34

Activity Summary

Kd 11 meas. best 7.4

IC50 8 meas. best 8.05

EC50 1 meas. best 6.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein polybromo-1 CHEMBL1795184	IC50	8.05	8.05	8.9	1
Unchecked CHEMBL612545	IC50	8.05	7.63	8.9	3
Transcription activator BRG1 CHEMBL3085620	IC50	7.52	7.52	30.0	1
Probable global transcription activator SNF2L2 CHEMBL2362979	IC50	7.43	7.43	37.0	1
Protein polybromo-1 CHEMBL1795184	Kd	7.4	6.835	40.0	4
Probable global transcription activator SNF2L2 CHEMBL2362979	Kd	7.4	6.93	40.0	4
Transcription activator BRG1 CHEMBL3085620	Kd	7.2	7.1433	63.0	3
Probable global transcription activator SNF2L2 CHEMBL2362979	EC50	6.52	6.52	300.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	IC50	5.36	5.36	4400.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	4.57	4.57	27000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein polybromo-1	IC50	=	8.9	nM	8.05	Inhibition of PBRM1 bromodomain 5 (unknown origin) by TR-FRET assay	35930799
Unchecked	IC50	=	8.9	nM	8.05	Polybromodomain-1 BromoDomain-5 (PB1-BD5) SM TR-FRET Binding Assay: Histidine-Fl...	-
Transcription activator BRG1	IC50	=	30.0	nM	7.52	Inhibition of His-tagged SMARCA4 (unknown origin) (1448 to 1575 residues) using ...	35930799
Probable global transcription activator SNF2L2	IC50	=	37.0	nM	7.43	Inhibition of SMARCA2 (unknown origin) by TR-FRET assay	35930799
Unchecked	IC50	=	37.3	nM	7.43	BRM SM TR-FRET Binding Assay: Histidine epitope tagged BRM (Isoform 2) Bromodoma...	-
Unchecked	IC50	=	38.7	nM	7.41	BRG1 TR-FRET Binding Assay: His-BRG1 (A1448-S1575; Swiss Prot P51532; mhhhhhhgsl...	-
Probable global transcription activator SNF2L2	Kd	=	40.0	nM	7.4	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
Probable global transcription activator SNF2L2	Kd	=	61.0	nM	7.21	Binding affinity to human MHHHHHHGSLVPRGS-tagged SMARAC2 isoform B (S1377 to Q14...	35930799
Transcription activator BRG1	Kd	=	63.0	nM	7.2	Binding affinity to His6/FLAG-tagged SMARCA4 (unknown origin) by isothermal titr...	35930799
Protein polybromo-1	Kd	=	69.0	nM	7.16	Binding affinity to human PBRM1 bromodomain 5 (S645 to D766 residues) expressed ...	35930799
Transcription activator BRG1	Kd	=	70.0	nM	7.16	Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant b...	37702400
Probable global transcription activator SNF2L2	Kd	=	71.0	nM	7.15	Binding affinity to human SMARCA2 (S1337 to Q1486 residues) expressed in bacteri...	35930799
Transcription activator BRG1	Kd	=	86.0	nM	7.07	Binding affinity to human SMARCA4 (A1448 to S1575 residues) expressed in bacteri...	35930799
Probable global transcription activator SNF2L2	EC50	=	300.0	nM	6.52	Inhibition of SMARAC2 isoform B (unknown origin) expressed in U2OS cells co-expr...	35930799
Protein polybromo-1	Kd	=	300.0	nM	6.52	Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio...	37702400
Protein polybromo-1	Kd	=	550.0	nM	6.26	Binding affinity to human PBRM1 bromodomain 2 (S178 to E291 residues) expressed ...	35930799
Probable global transcription activator SNF2L2	Kd	=	1100.0	nM	5.96	Binding affinity to human MHHHHHHGSLVPRGS-tagged SMARAC2 isoform B L1412P/P1413V...	35930799
Nuclear receptor subfamily 1 group I member 2	IC50	=	4400.0	nM	5.36	Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay	37702400
Bromodomain-containing protein 4	IC50	=	27000.0	nM	4.57	Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay	35930799

Literature References

PubMed	DOI	Target Context	# Activities
35930799	10.1021/acs.jmedchem.2c00662	Probable global transcription activator SNF2L2	5
35930799	10.1021/acs.jmedchem.2c00662	Transcription activator BRG1	3
35930799	10.1021/acs.jmedchem.2c00662	Protein polybromo-1	3
35930799	10.1021/acs.jmedchem.2c00662	No relevant target	2
37702400	10.1021/acs.jmedchem.3c01149	Protein polybromo-1	2
35930799	10.1021/acs.jmedchem.2c00662	Bromodomain-containing protein 4	1
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	Nuclear receptor subfamily 1 group I member 2	1
37702400	10.1021/acs.jmedchem.3c01149	Oxysterols receptor LXR-alpha	1
37702400	10.1021/acs.jmedchem.3c01149	Oxysterols receptor LXR-beta	1

Data from ChEMBL 36 via Core Engine