Compound Detail

CHEMBL409450

6BIO

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O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409450
Name	6BIO
Phase	Preclinical
Structure Type	MOL
InChI Key	DDLZLOKCJHBUHD-WAVHTBQISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

356.2

MW (Da)

3.42

ALogP

HBA

HBD

73.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C16H10BrN3O2
MW	356.18
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	0.17

Activity Summary

IC50 83 meas. best 8.3

EC50 3 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.3	6.8862	5.0	13
Glycogen synthase kinase 3 beta CHEMBL1909485	IC50	8.3	8.3	5.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	8.3	7.86	5.0	4
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	8.3	8.3	5.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	8.3	8.3	5.0	2
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.85	7.85	14.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.52	7.52	30.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	7.39	7.142	41.0	5
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.28	7.28	52.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	7.16	7.16	69.0	1
Cyclin-dependent kinase 5 CHEMBL4036	IC50	7.08	7.0767	83.0	3
Unchecked CHEMBL612545	EC50	6.72	6.72	192.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.7	6.2667	200.0	3
Aurora kinase C CHEMBL3935	IC50	6.7	6.7	200.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.57	6.535	270.0	2
Cyclin-dependent kinase 1 CHEMBL308	IC50	6.5	6.5	320.0	2
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	6.5	6.5	320.0	2
CDK9/cyclin T1 CHEMBL2111389	IC50	6.35	6.35	450.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	6.3	5.916	500.0	5
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.28	6.025	520.0	2
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.28	6.28	527.0	1
Spiral organ of cochlea CHEMBL4296537	EC50	6.24	6.24	570.0	1
Interferon-induced, double-stranded RNA-activated protein kinase CHEMBL5785	IC50	6.22	6.22	600.0	1
Aurora kinase A CHEMBL4722	IC50	6.22	6.22	600.0	1
Histone deacetylase 6 CHEMBL1865	IC50	6.16	6.16	698.0	1
Aurora kinase B CHEMBL2185	IC50	6.05	6.05	900.0	1
Casein kinase I isoform alpha CHEMBL1781858	IC50	5.92	5.92	1200.0	1
K562 CHEMBL385	IC50	5.89	5.89	1300.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	5.82	5.82	1500.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.82	5.82	1500.0	1
Plasmodium falciparum CHEMBL364	IC50	5.8	5.5429	1584.9	7
ADMET CHEMBL612558	IC50	5.72	5.72	1900.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.68	5.68	2100.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.68	5.68	2100.0	1
Schistosoma mansoni CHEMBL612893	EC50	5.63	5.63	2340.0	1
Bile acid receptor CHEMBL2047	IC50	5.47	5.47	3400.0	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	5.46	5.46	3500.0	1
HCT-116 CHEMBL394	IC50	5.28	5.28	5200.0	1
HepG2 CHEMBL395	IC50	5.28	5.28	5300.0	1
HL-60 CHEMBL383	IC50	5.27	5.27	5400.0	1
Huh-7 CHEMBL614039	IC50	5.21	5.21	6200.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.1	5.1	8000.0	1
SH-SY5Y CHEMBL614910	IC50	5.05	4.942	9000.0	5

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3	IC50	=	5.0	nM	8.3	Inhibitory activity against GSK-3-alpha/beta from porcine brain	14761195
Glycogen synthase kinase-3	IC50	=	5.0	nM	8.3	Inhibition of porcine brain GSK3alpha/beta	16854069
Glycogen synthase kinase-3 alpha	IC50	=	5.0	nM	8.3	Binding affinity to GSK3alpha	18077363
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of pig GSK3alpha/beta	18816110
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of GSK3	19994845
Glycogen synthase kinase 3 beta	IC50	=	5.0	nM	8.3	Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substr...	23336033
Glycogen synthase kinase-3	IC50	=	5.0	nM	8.3	Inhibition of GSK3 alpha/beta in pig brain using YRRAAVPPSPSLSRHSSPHQpSEDEEE as ...	24530227
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of pig brain GSK3 using YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate by cell...	24697244
Glycogen synthase kinase-3	IC50	=	5.0	nM	8.3	Inhibition of GSK3 (unknown origin) assessed as inhibition of phosphate incorpor...	24798019
Glycogen synthase kinase-3	IC50	=	5.0	nM	8.3	Inhibition of porcine brain GSK-3alpha/beta incubated for 30 mins in presence of...	34161865
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of GSK3	15559249
Cyclin-dependent kinase 2/cyclin E1	IC50	=	14.0	nM	7.85	Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus...	30234987
Non-receptor tyrosine-protein kinase TYK2	IC50	=	30.0	nM	7.52	Inhibition of TYK2 (unknown origin)	35749986
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	41.0	nM	7.39	Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe...	30234987
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	52.0	nM	7.28	Inhibition of DYRK1A (unknown origin) assessed as inhibition of phosphate incorp...	24798019
CDK2/Cyclin A2	IC50	=	69.0	nM	7.16	Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi...	30234987
Unchecked	IC50	=	83.0	nM	7.08	Inhibition of Cdk5/p25	18077363
Cyclin-dependent kinase 5	IC50	=	83.0	nM	7.08	Inhibition of CDK5	19994845
Unchecked	IC50	=	83.0	nM	7.08	Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli	18816110
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	83.0	nM	7.08	inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scinti...	24530227

Literature References

PubMed	DOI	Target Context	# Activities
24697244	10.1021/jm401740w	Polyunsaturated fatty acid 5-lipoxygenase	10
36846374	10.1039/d2md00370h	Klebsiella pneumoniae	10
18077363	10.1073/pnas.0708800104	Unchecked	9
19734910	10.1038/nchembio.215	Plasmodium falciparum	7
16854069	10.1021/jm060314i	SH-SY5Y	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	6
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
24697244	10.1021/jm401740w	NON-PROTEIN TARGET	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
18345612	10.1021/jm701582f	Molecular identity unknown	4
19172146	10.1038/nchembio.147	Glycogen synthase kinase 3 beta	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
-	10.6019/CHEMBL5096127	Schistosoma mansoni	4
19994845	10.1021/np9003905	Glycogen synthase kinase-3 beta	3

Data from ChEMBL 36 via Core Engine