Compound Detail

CHEMBL1614725

TAK-285

Phase I

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Phase I

CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1614725
Name	TAK-285
Phase	Phase I
Structure Type	MOL
InChI Key	ZYQXEVJIFYIBHZ-UHFFFAOYSA-N

Known Names

Tak 285 Tak-285 Tak285

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

548.0

MW (Da)

5.92

ALogP

HBA

HBD

101.3

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C26H25ClF3N5O3
MW	547.97
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.17

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Receptor protein-tyrosine kinase erbB-2 inhibitor	INHIBITOR	Receptor tyrosine-protein kinase erbB-2	✓	✓
Epidermal growth factor receptor erbB1 inhibitor	INHIBITOR	Epidermal growth factor receptor	✓	✓

Indications

Neoplasms

Activity Summary

IC50 20 meas. best 9.0

Kd 4 meas. best 6.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.0	7.53	1.0	4
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.52	8.025	3.0	4
Epidermal growth factor receptor CHEMBL2363049	IC50	7.64	7.64	23.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	6.58	6.58	260.0	1
Unchecked CHEMBL612545	IC50	6.51	5.8	311.0	3
Epidermal growth factor receptor CHEMBL203	Kd	6.17	6.17	677.0	1
Serine/threonine-protein kinase NLK CHEMBL5364	Kd	6.09	6.09	816.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	5.96	5.96	1100.0	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	Kd	5.79	5.79	1630.0	1
Aurora kinase B CHEMBL2185	IC50	5.77	5.77	1700.0	1
Ephrin type-B receptor 6 CHEMBL5836	Kd	5.73	5.73	1849.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.62	5.62	2400.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.38	5.38	4200.0	1
Tyrosine-protein kinase CSK CHEMBL2634	IC50	5.33	5.33	4700.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.28	5.28	5200.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	IC50	5.24	5.24	5700.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1923.0	ng.hr.mL-1	Mus musculus
AUC	2720.0	ng.hr.mL-1	Mus musculus
AUC	19640.0	ng.hr.mL-1	Mus musculus
AUC	5630.0	ng.hr.mL-1	Rattus norvegicus
AUC	55030.0	ng.hr.mL-1	Rattus norvegicus
Cmax	7963.94	nM	Mus musculus
Cmax	7586.18	nM	Rattus norvegicus
F	72.2	%	Mus musculus
F	97.7	%	Rattus norvegicus
MRT	0.96	hr	Mus musculus
MRT	3.39	hr	Rattus norvegicus
Tmax	0.5	hr	Mus musculus
Tmax	4.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1.0	nM	9.0	Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay	26475520
Receptor tyrosine-protein kinase erbB-2	IC50	=	3.0	nM	8.52	Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay	26475520
Epidermal growth factor receptor	IC50	=	4.0	nM	8.4	Inhibition of human wild type EGFR expressed in Sf9 cells using [gamma32P]-ATP a...	24900643
Receptor tyrosine-protein kinase erbB-2	IC50	=	9.1	nM	8.04	Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin...	32931277
Receptor tyrosine-protein kinase erbB-2	IC50	=	17.0	nM	7.77	Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculo...	22003817
Receptor tyrosine-protein kinase erbB-2	IC50	=	17.0	nM	7.77	Inhibition of human N-terminal DYKDDDD-tagged HER2 cytoplasmic domain (676 to 12...	23490150
Epidermal growth factor receptor	IC50	=	23.0	nM	7.64	Inhibition of human N-terminus peptide (DYKDDDD)-tagged EGFR expressed in baculo...	22003817
Epidermal growth factor receptor	IC50	=	23.0	nM	7.64	Inhibition of human N-terminal DYKDDDD-tagged EGFR cytoplasmic domain (669 to 12...	23490150
Receptor tyrosine-protein kinase erbB-4	IC50	=	260.0	nM	6.58	Inhibition of N-terminus peptide (DYKDDDD)-tagged HER4 expressed in baculovirus ...	22003817
Unchecked	IC50	=	311.0	nM	6.51	Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r...	32931277
Epidermal growth factor receptor	Kd	=	677.0	nM	6.17	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase NLK	Kd	=	816.0	nM	6.09	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	1100.0	nM	5.96	Inhibition of C-terminus flag-tagged MEK1 expressed in baculovirus infected inse...	22003817
Bone morphogenetic protein receptor type-1B	Kd	=	1630.0	nM	5.79	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Aurora kinase B	IC50	=	1700.0	nM	5.77	Inhibition of N-terminus 6XHis-tagged Aurora-B expressed in baculovirus infected...	22003817
Ephrin type-B receptor 6	Kd	=	1849.0	nM	5.73	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Lck	IC50	=	2400.0	nM	5.62	Inhibition of N-terminus flag-tagged Lck expressed in baculovirus infected insec...	22003817
Unchecked	IC50	=	3218.0	nM	5.49	Inhibition of HER2-A775_G776insYVMA mutant (unknown origin) expressed in mouse B...	32931277
Unchecked	IC50	=	3984.0	nM	5.4	Inhibition of HER2-G776delinsVC mutant (unknown origin) expressed in human H1781...	32931277
Hepatocyte growth factor receptor	IC50	=	4200.0	nM	5.38	Inhibition of N-terminus flag-tagged c-MET expressed in baculovirus infected ins...	22003817

Literature References

PubMed	DOI	Target Context	# Activities
22003817	10.1021/jm2008634	Mus musculus	11
22003817	10.1021/jm2008634	Rattus norvegicus	8
22003817	10.1021/jm2008634	NON-PROTEIN TARGET	6
29191878	10.1126/science.aan4368	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
22980219	10.1016/j.bmc.2012.08.002	NON-PROTEIN TARGET	4
32931277	10.1021/acs.jmedchem.0c00870	Unchecked	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
22003817	10.1021/jm2008634	Unchecked	2
22003817	10.1021/jm2008634	Tyrosine-protein kinase Lyn	2
22980219	10.1016/j.bmc.2012.08.002	Caco-2	2
28787156	10.1021/acs.jmedchem.7b00794	Protein smoothened	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
24900643	10.1021/ml300327z	Epidermal growth factor receptor	2
22003817	10.1021/jm2008634	BT-474	2
22003817	10.1021/jm2008634	Aurora kinase B	1
22003817	10.1021/jm2008634	Hepatocyte growth factor receptor	1
22003817	10.1021/jm2008634	Dual specificity mitogen-activated protein kinase kinase 5	1
22003817	10.1021/jm2008634	Dual specificity mitogen-activated protein kinase kinase 1	1
22003817	10.1021/jm2008634	Liver microsomes	1

Data from ChEMBL 36 via Core Engine