Compound Detail

CHEMBL249697

BMS-345541

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Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL249697
Name	BMS-345541
Phase	Preclinical
Structure Type	MOL
InChI Key	PSPFQEBFYXJZEV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

255.3

MW (Da)

1.87

ALogP

HBA

HBD

68.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H17N5
MW	255.32
Aromatic Rings	3
Heavy Atoms	19
NP-Likeness	-1.60

Activity Summary

IC50 29 meas. best 6.82

Kd 26 meas. best 6.89

Ki 9 meas. best 6.52

EC50 2 meas. best 6.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Kd	6.89	6.89	130.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.82	6.4933	150.0	6
Mitogen-activated protein kinase kinase kinase 19 CHEMBL6191	Kd	6.58	6.58	260.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	6.52	6.52	300.0	1
Cyclin-dependent kinase 11A CHEMBL5416	Kd	6.41	6.41	390.0	1
Cyclin-dependent kinase 11B CHEMBL5808	Kd	6.38	6.38	420.0	1
Mitogen-activated protein kinase 7 CHEMBL5332	Kd	6.21	6.21	620.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	6.17	6.17	680.0	1
Myosin light chain kinase family member 4 CHEMBL5426	Kd	6.16	6.16	700.0	1
Cyclin-dependent kinase 13 CHEMBL1795192	Kd	6.1	6.1	800.0	1
PBMC CHEMBL613107	EC50	6.1	6.1	800.0	1
Cyclin-dependent kinase 16 CHEMBL4597	Kd	6.05	6.05	890.0	1
Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101	Kd	6.0	6.0	1000.0	1
THP-1 CHEMBL614245	IC50	6.0	6.0	1000.0	4
PBMC CHEMBL613107	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase DCLK3 CHEMBL6123	Kd	5.77	5.77	1700.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Kd	5.77	5.77	1700.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Kd	5.72	5.72	1900.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Kd	5.7	5.7	2000.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.7	5.7	1995.3	1
Aurora kinase B CHEMBL2185	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	Kd	5.68	5.68	2100.0	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Kd	5.64	5.64	2300.0	1
Serine/threonine-protein kinase PknB CHEMBL1908385	Kd	5.62	5.62	2400.0	1
Inhibitor of NF-kappa-B kinase (IKK) CHEMBL2111328	IC50	5.56	5.4433	2755.2	6
NCI-H460 CHEMBL396	IC50	5.55	5.55	2800.0	1
Ribosomal protein S6 kinase alpha-1 CHEMBL2553	Kd	5.48	5.48	3300.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	5.41	5.325	3900.0	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.4	5.2725	4000.0	4
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 6 CHEMBL5121	Kd	5.37	5.37	4300.0	1
Mitogen-activated protein kinase 15 CHEMBL5198	Kd	5.35	5.35	4500.0	1
Serine/threonine-protein kinase D1 CHEMBL3863	Kd	5.34	5.34	4600.0	1
Lewis lung carcinoma cell line CHEMBL614088	IC50	5.32	5.32	4800.0	1
A549 CHEMBL392	IC50	5.25	5.16	5600.0	2
Casein kinase I isoform delta CHEMBL2828	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase 36 CHEMBL4312	Kd	5.19	5.19	6500.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	Kd	5.17	5.17	6700.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.1	5.1	7943.3	1
LIM domain kinase 1 CHEMBL3836	Ki	5.1	5.1	7943.3	1
NCI-H1975 CHEMBL614348	IC50	5.1	5.1	8000.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Kd	5.09	5.09	8100.0	1
NCI-H1650 CHEMBL1075518	IC50	5.03	4.865	9300.0	2
Jurkat CHEMBL397	EC50	4.88	4.88	13300.0	1
L02 CHEMBL4296457	IC50	4.82	4.82	15300.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	970.22	ng.hr.mL-1	Mus musculus
CL	113.5	mL.min-1.kg-1	Mus musculus
Cmax	1400.0	nM	Mus musculus
Cmax	1600.0	nM	Mus musculus
F	100.0	%	Mus musculus
T1/2	2.2	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.52	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	Kd	=	130.0	nM	6.89	Binding constant for IKK-beta kinase domain	22037378
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	150.0	nM	6.82	Inhibition of IKK-beta	17540562
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	150.0	nM	6.82	Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophot...	21708416
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	200.0	nM	6.7	Inhibition of IKK2	21087862
Mitogen-activated protein kinase kinase kinase 19	Kd	=	260.0	nM	6.58	Binding constant for YSK4 kinase domain	22037378
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	300.0	nM	6.52	Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	300.0	nM	6.52	Inhibition of IKK-beta by tome resolved fluorescence assay	20044255
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	300.0	nM	6.52	Inhibition of IKK2	15975507
Cyclin-dependent kinase 11A	Kd	=	390.0	nM	6.41	Binding constant for CDC2L2 kinase domain	22037378
Cyclin-dependent kinase 11B	Kd	=	420.0	nM	6.38	Binding constant for CDC2L1 kinase domain	22037378
Mitogen-activated protein kinase 7	Kd	=	620.0	nM	6.21	Binding constant for ERK5 kinase domain	22037378
Cyclin-dependent kinase 7	Kd	=	680.0	nM	6.17	Binding constant for CDK7 kinase domain	22037378
Myosin light chain kinase family member 4	Kd	=	700.0	nM	6.16	Binding constant for MYLK4 kinase domain	22037378
PBMC	EC50	=	800.0	nM	6.1	Inhibition of LPS-induced TNFalpha production in PBMC	17540562
Cyclin-dependent kinase 13	Kd	=	800.0	nM	6.1	Binding constant for CDC2L5 kinase domain	22037378
Cyclin-dependent kinase 16	Kd	=	890.0	nM	6.05	Binding constant for PCTK1 kinase domain	22037378
THP-1	IC50	=	1000.0	nM	6.0	Antiinflammatory activity against LPS-induced human THP-1 cells assessed as redu...	12403772
PBMC	IC50	=	1000.0	nM	6.0	Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN...	21087862
THP-1	IC50	=	1000.0	nM	6.0	Antiinflammatory activity against LPS-induced human THP-1 cells assessed as redu...	12403772
THP-1	IC50	=	1000.0	nM	6.0	Antiinflammatory activity against LPS-induced human THP-1 cells assessed as redu...	12403772

Literature References

PubMed	DOI	Target Context	# Activities
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
12403772	10.1074/jbc.m209677200	Inhibitor of nuclear factor kappa-B kinase subunit alpha	10
12403772	10.1074/jbc.m209677200	Inhibitor of nuclear factor kappa-B kinase subunit beta	10
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
26254279	10.18632/oncotarget.4214	Inhibitor of NF-kappa-B kinase (IKK)	9
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
12403772	10.1074/jbc.m209677200	ADMET	6
17540562	10.1016/j.bmcl.2007.05.031	Mus musculus	5
12403772	10.1074/jbc.m209677200	THP-1	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4
29655083	10.1016/j.ejmech.2018.03.051	Unchecked	4
22037378	10.1038/nbt.1990	Hepatocyte growth factor receptor	3
12403772	10.1074/jbc.m209677200	Mus musculus	3
22037378	10.1038/nbt.1990	Serine/threonine-protein kinase B-raf	2
17540562	10.1016/j.bmcl.2007.05.031	Jurkat	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-5	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-1	2

Data from ChEMBL 36 via Core Engine