Compound Detail

CHEMBL4635134

GSK620

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CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4635134
Name	GSK620
Phase	Preclinical
Structure Type	MOL
InChI Key	QZZCUOVXHPAQRQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

325.4

MW (Da)

1.15

ALogP

HBA

HBD

80.2

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C18H19N3O3
MW	325.37
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-1.25

Activity Summary

IC50 44 meas. best 7.2

Kd 44 meas. best 8.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Kd	8.2	6.65	6.3	6
Bromodomain-containing protein 3 CHEMBL1795186	Kd	7.9	6.5	12.6	4
Bromodomain-containing protein 2 CHEMBL1293289	Kd	7.8	6.35	15.8	4
Bromodomain testis-specific protein CHEMBL1795185	Kd	7.8	6.55	15.8	4
C-C motif chemokine 2 CHEMBL1649052	IC50	7.2	6.65	63.1	2
Bromodomain-containing protein 3 CHEMBL1795186	IC50	7.14	5.9838	72.0	8
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.1	6.0053	79.0	19
Bromodomain testis-specific protein CHEMBL1795185	IC50	6.74	5.6633	184.0	6
Bromodomain-containing protein 2 CHEMBL1293289	IC50	6.54	5.555	285.0	6
Blood CHEMBL613416	IC50	6.1	6.1	794.3	1
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	Kd	5.4	5.4	3981.1	1
Histone acetyltransferase p300 CHEMBL3784	Kd	5.1	5.1	7943.3	1
CREB-binding protein CHEMBL5747	Kd	5.0	5.0	10000.0	1
Unchecked CHEMBL612545	IC50	4.8	4.8	15848.9	1
Bromodomain-containing protein 1 CHEMBL2176774	Kd	4.6	4.6	25118.9	1
Nucleosome-remodeling factor subunit BPTF CHEMBL3085621	Kd	4.6	4.6	25118.9	1
Transcription initiation factor TFIID subunit 1-like CHEMBL3108641	Kd	4.6	4.6	25118.9	1
Bromodomain adjacent to zinc finger domain protein 2B CHEMBL1741220	Kd	4.5	4.5	31622.8	1
Protein polybromo-1 CHEMBL1795184	Kd	4.5	4.5	31622.8	2
Histone acetyltransferase KAT2A CHEMBL5501	Kd	4.5	4.5	31622.8	1
Histone acetyltransferase KAT2B CHEMBL5500	Kd	4.5	4.5	31622.8	1
Bromodomain-containing protein 8 CHEMBL3588731	Kd	4.5	4.5	31622.8	2
Bromodomain and WD repeat-containing protein 1 CHEMBL3351192	Kd	4.5	4.5	31622.8	1
Peregrin CHEMBL3132741	Kd	4.5	4.5	31622.8	1
Bromodomain and PHD finger-containing protein 3 CHEMBL3108644	Kd	4.5	4.5	31622.8	1
Bromodomain adjacent to zinc finger domain protein 2A CHEMBL3108642	Kd	4.5	4.5	31622.8	1
Bromodomain-containing protein 9 CHEMBL3108640	Kd	4.5	4.5	31622.8	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	Kd	4.5	4.5	31622.8	1
Transcription intermediary factor 1-alpha CHEMBL3108638	Kd	4.5	4.5	31622.8	1
Bromodomain-containing protein 7 CHEMBL3085622	Kd	4.5	4.5	31622.8	1
Transcription activator BRG1 CHEMBL3085620	Kd	4.5	4.5	31622.8	1
Probable global transcription activator SNF2L2 CHEMBL2362979	Kd	4.5	4.5	31622.8	1
ATPase family AAA domain-containing protein 2B CHEMBL2176775	Kd	4.5	4.5	31622.8	1
E3 ubiquitin-protein ligase TRIM33 CHEMBL2176772	Kd	4.5	4.5	31622.8	1
ATPase family AAA domain-containing protein 2 CHEMBL2150837	Kd	4.5	4.5	31622.8	1
Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940	IC50	4.1	4.1	79432.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	1.26	mL.min-1.g-1	Canis lupus familiaris
CL	12.0	mL.min-1.kg-1	Rattus norvegicus
CL	2.0	mL.min-1.kg-1	Canis lupus familiaris
CL	0.95	mL.min-1.g-1	Rattus norvegicus
CL	0.45	mL.min-1.g-1	Homo sapiens
CL	75.0	mL.min-1.kg-1	Rattus norvegicus
CL	1.0	mL.min-1.g-1	Rattus norvegicus
F	67.0	%	Rattus norvegicus
F	57.0	%	Canis lupus familiaris
F	67.0	%	Rattus norvegicus
Fu	0.16	-	Rattus norvegicus
Fu	0.38	-	Canis lupus familiaris
T1/2	1.1	hr	Rattus norvegicus
T1/2	5.7	hr	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Kd	=	6.31	nM	8.2	BRD4 BD2 Bromoscan (DiscoverX)	-
Bromodomain-containing protein 4	Kd	=	6.31	nM	8.2	BRD4(2) DiscoverX BROMOscan	-
Bromodomain-containing protein 3	Kd	=	12.59	nM	7.9	BRD3(2) DiscoverX BROMOscan	-
Bromodomain-containing protein 3	Kd	=	12.59	nM	7.9	BRD3 BD2 Bromoscan (DiscoverX)	-
Bromodomain testis-specific protein	Kd	=	15.85	nM	7.8	BRDT(2) DiscoverX BROMOscan	-
Bromodomain-containing protein 2	Kd	=	15.85	nM	7.8	BRD2(2) DiscoverX BROMOscan	-
Bromodomain testis-specific protein	Kd	=	15.85	nM	7.8	BRDT BD2 Bromoscan (DiscoverX)	-
Bromodomain-containing protein 2	Kd	=	15.85	nM	7.8	BRD2 BD2 Bromoscan (DiscoverX)	-
Bromodomain-containing protein 4	Kd	=	50.12	nM	7.3	BRD4 BD2 SPR	-
C-C motif chemokine 2	IC50	=	63.1	nM	7.2	LPS-PBMC assay (MCP-1)	-
Bromodomain-containing protein 3	IC50	=	72.0	nM	7.14	TR-FRET assay (BRD3 BD2)	-
Bromodomain-containing protein 3	IC50	=	72.0	nM	7.14	Inhibition of BRD3-BD2 (unknown origin) assessed as dissociation constant by TR-...	35348328
Bromodomain-containing protein 3	IC50	=	79.43	nM	7.1	BET mutant TR-FRET assay (BRD3 BD2)	-
Bromodomain-containing protein 4	IC50	=	79.0	nM	7.1	Inhibition of BRD4 BD2 (unknown origin)	37478496
Bromodomain-containing protein 4	IC50	=	79.43	nM	7.1	Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incu...	34260229
Bromodomain-containing protein 4	IC50	=	79.43	nM	7.1	Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u...	34255512
Bromodomain-containing protein 4	IC50	=	79.43	nM	7.1	Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown...	33662213
Bromodomain-containing protein 4	IC50	=	79.43	nM	7.1	Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u...	32702236
Bromodomain-containing protein 4	IC50	=	79.43	nM	7.1	Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to ...	32832027
Bromodomain-containing protein 4	IC50	=	79.43	nM	7.1	Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD...	34232650

Literature References

PubMed	DOI	Target Context	# Activities
32702236	10.1021/acs.jmedchem.0c00796	ADMET	15
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4630909	Bromodomain-containing protein 4	10
-	10.6019/CHEMBL4630909	Bromodomain-containing protein 3	8
-	10.6019/CHEMBL4630909	Bromodomain-containing protein 2	8
-	10.6019/CHEMBL4630909	Bromodomain testis-specific protein	8
-	10.6019/CHEMBL5303304	HEK-293T	7
-	10.6019/CHEMBL5303304	U2OS	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.6019/CHEMBL4630909	GABA-A receptor; anion channel	5
32702236	10.1021/acs.jmedchem.0c00796	No relevant target	5
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
34255512	10.1021/acs.jmedchem.1c00365	ADMET	4
32702236	10.1021/acs.jmedchem.0c00796	Bromodomain-containing protein 4	4
34232650	10.1021/acs.jmedchem.0c02155	Bromodomain-containing protein 4	3
32702236	10.1021/acs.jmedchem.0c00796	HepG2	3
-	10.6019/CHEMBL4630909	D(2) dopamine receptor	3
34260229	10.1021/acs.jmedchem.1c00344	No relevant target	3
-	10.6019/CHEMBL4630909	5-hydroxytryptamine receptor 2A	3

Data from ChEMBL 36 via Core Engine