Compound Detail

CHEMBL281957

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CCN(CC)C/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL281957
Phase	Preclinical
Structure Type	MOL
InChI Key	BPLTVYXMXOYIBK-DHZHZOJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.4

MW (Da)

6.54

ALogP

HBA

HBD

66.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.7

EC50 3 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	9.7	9.7	0.2	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.4	9.4	0.4	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	9.3	9.225	0.5	2
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	8.7	8.7	2.0	1
Jurkat CHEMBL397	EC50	8.15	8.15	7.0	1
Unchecked CHEMBL612545	IC50	8.1	8.1	8.0	1
Unchecked CHEMBL612545	EC50	6.89	6.89	130.0	1
MAP kinase p38 CHEMBL2094115	IC50	6.82	6.82	150.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2803	IC50	6.4	6.4	400.0	1
Homo sapiens CHEMBL372	EC50	5.75	5.75	1800.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	4.3	4.3	50000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	0.2	nM	9.7	Inhibition of Src protein tyrosine kinase	12672234
Tyrosine-protein kinase BTK	IC50	=	0.4	nM	9.4	Inhibition of Brutons tyrosine kinase	12672234
Tyrosine-protein kinase Lck	IC50	=	0.5	nM	9.3	Inhibition of p56 Lck tyrosine kinase	12672234
Tyrosine-protein kinase Lck	IC50	=	0.7	nM	9.15	Inhibition of p56 Lck tyrosine kinase	12672234
Tyrosine-protein kinase Lyn	IC50	=	2.0	nM	8.7	Inhibition of Protein tyrosine kinase Lyn	12672234
Jurkat	EC50	=	7.0	nM	8.15	Inhibition of Calcium release in jurkat cells	12672234
Unchecked	IC50	=	8.0	nM	8.1	Inhibition of Platelet-derived growth factor receptor	12672234
Unchecked	EC50	=	130.0	nM	6.89	Inhibition of IL-2 production from whole blood using Staphylococcal enterotoxin ...	12672234
MAP kinase p38	IC50	=	150.0	nM	6.82	Inhibition of Mitogen-activated protein kinase p38	12672234
Tyrosine-protein kinase ZAP-70	IC50	=	400.0	nM	6.4	Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP-70)	12672234
Homo sapiens	EC50	=	1800.0	nM	5.75	Inhibition of IL-2 production in human whole blood	12672234
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	50000.0	nM	4.3	Inhibition of IKK alpha kinase	12672234
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	50000.0	nM	4.3	Inhibition of IKK beta kinase	12672234

PubMed	DOI	Target Context	# Activities
12672234	10.1021/jm020446l	Unchecked	5
12672234	10.1021/jm020446l	Tyrosine-protein kinase Lck	2
12672234	10.1021/jm020446l	MAP kinase p38	1
12672234	10.1021/jm020446l	Tyrosine-protein kinase CSK	1
12672234	10.1021/jm020446l	Hepatocyte growth factor receptor	1
12672234	10.1021/jm020446l	Vascular endothelial growth factor receptor	1
12672234	10.1021/jm020446l	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
12672234	10.1021/jm020446l	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
12672234	10.1021/jm020446l	Insulin receptor	1
12672234	10.1021/jm020446l	Receptor tyrosine-protein kinase erbB-2	1
12672234	10.1021/jm020446l	Epidermal growth factor receptor	1
12672234	10.1021/jm020446l	Tyrosine-protein kinase ITK/TSK	1
12672234	10.1021/jm020446l	Tyrosine-protein kinase BTK	1
12672234	10.1021/jm020446l	cAMP-dependent protein kinase (PKA)	1
12672234	10.1021/jm020446l	Protein kinase C (PKC)	1
12672234	10.1021/jm020446l	Tyrosine-protein kinase SYK	1
12672234	10.1021/jm020446l	Tyrosine-protein kinase ZAP-70	1
12672234	10.1021/jm020446l	Proto-oncogene tyrosine-protein kinase Src	1
12672234	10.1021/jm020446l	Tyrosine-protein kinase Lyn	1
12672234	10.1021/jm020446l	Homo sapiens	1

Data from ChEMBL 36 via Core Engine