Compound Detail

CHEMBL509032

TAE-684

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509032
Name	TAE-684
Phase	Preclinical
Structure Type	MOL
InChI Key	QQWUGDVOUVUTOY-UHFFFAOYSA-N

616

Targets

923

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

614.2

MW (Da)

5.02

ALogP

HBA

HBD

102.9

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H40ClN7O3S
MW	614.22
Aromatic Rings	3
Heavy Atoms	42
NP-Likeness	-1.58

Activity Summary

IC50 465 meas. best 10.22

Kd 351 meas. best 9.31

Ki 100 meas. best 9.1

EC50 7 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SCC-3 CHEMBL2366081	IC50	10.22	10.22	0.1	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	9.82	7.7069	0.1	13
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	9.46	8.515	0.3	2
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Kd	9.31	9.31	0.5	1
SF-539 CHEMBL614860	IC50	9.25	9.25	0.6	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	9.1	9.1	0.8	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	Kd	9.08	9.08	0.8	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Kd	9.07	8.96	0.9	2
Bone morphogenetic protein receptor type-1B CHEMBL5476	Kd	9.07	9.07	0.8	1
DEL CHEMBL2366186	IC50	9.03	9.03	0.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	9.03	9.03	0.9	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Kd	9.02	9.02	0.9	1
BaF3 CHEMBL614524	IC50	9.0	7.0173	1.0	11
Focal adhesion kinase 1 CHEMBL2695	Kd	8.96	8.96	1.1	1
ALK tyrosine kinase receptor CHEMBL4247	Kd	8.96	8.96	1.1	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	8.96	8.96	1.1	1
NUAK family SNF1-like kinase 2 CHEMBL5698	Kd	8.92	8.92	1.2	2
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase Fer CHEMBL3982	Kd	8.85	8.85	1.4	1
NB1 CHEMBL2366284	IC50	8.79	8.79	1.6	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	8.74	8.74	1.8	1
Serine/threonine-protein kinase ULK2 CHEMBL5435	Kd	8.74	8.74	1.8	1
Insulin receptor CHEMBL1981	IC50	8.72	7.062	1.9	5
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	8.7	8.03	2.0	8
KARPAS-299 CHEMBL2366156	IC50	8.7	8.365	2.0	4
SU-DHL-1 CHEMBL2366200	IC50	8.7	8.005	2.0	2
Activated CDC42 kinase 1 CHEMBL4599	Kd	8.7	8.7	2.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	IC50	8.7	8.7	2.0	1
Insulin receptor CHEMBL1981	Kd	8.62	8.62	2.4	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.6	8.6	2.5	1
Insulin-like growth factor 1 receptor CHEMBL1957	Kd	8.57	8.57	2.7	1
SR CHEMBL614300	IC50	8.56	8.56	2.8	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.52	7.14	3.0	6
ALK tyrosine kinase receptor CHEMBL4247	EC50	8.52	8.52	3.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	8.5	8.5	3.2	1
Serine/threonine-protein kinase 33 CHEMBL6005	Kd	8.49	8.49	3.2	1
Epidermal growth factor receptor CHEMBL203	Kd	8.47	6.9925	3.4	12
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	8.4	8.4	4.0	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Kd	8.32	8.32	4.8	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	Kd	8.31	8.31	4.9	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	8.3	8.3	5.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	8.3	8.3	5.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	8.28	8.28	5.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	8.27	7.2093	5.4	15
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	8.21	7.7525	6.1	8
Insulin receptor-related protein CHEMBL5483	Kd	8.21	8.21	6.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.1	8.1	7.9	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	8.1	8.1	7.9	1
Epidermal growth factor receptor CHEMBL203	Ki	8.0	8.0	10.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	8.0	8.0	10.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	772.0	ng.hr.mL-1	Mus musculus
AUC	1318.0	ng.hr.mL-1	Mus musculus
AUC	6374.0	ng.hr.mL-1	Mus musculus
AUC	14430.0	ng.hr.mL-1	Mus musculus
CL	17.14	mL.min-1.kg-1	Mus musculus
Cmax	800.0	nM	Mus musculus
F	60.0	%	Mus musculus
F	82.6	%	Mus musculus
T1/2	12.0	hr	Mus musculus
T1/2	11.32	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SCC-3	IC50	=	0.06029	nM	10.22	SANGER: Inhibition of human SCC-3 cell growth in a cell viability assay.	-
ALK tyrosine kinase receptor	IC50	=	0.15	nM	9.82	Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]AT...	27144831
Insulin-like growth factor 1 receptor	IC50	=	0.35	nM	9.46	Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP m...	27144831
Proto-oncogene tyrosine-protein kinase ROS	Kd	=	0.49	nM	9.31	Binding constant for ROS1 kinase domain	22037378
SF-539	IC50	=	0.5643	nM	9.25	SANGER: Inhibition of human SF539 cell growth in a cell viability assay.	-
Activated CDC42 kinase 1	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase ULK1	Kd	=	0.83	nM	9.08	Binding constant for ULK1 kinase domain	22037378
Bone morphogenetic protein receptor type-1B	Kd	=	0.85	nM	9.07	Binding constant for BMPR1B kinase domain	22037378
Leucine-rich repeat serine/threonine-protein kinase 2	Kd	=	0.86	nM	9.07	Binding constant for LRRK2(G2019S) kinase domain	22037378
DEL	IC50	=	0.9269	nM	9.03	SANGER: Inhibition of human DEL cell growth in a cell viability assay.	-
Serine/threonine-protein kinase PLK4	Kd	=	0.93	nM	9.03	Binding constant for PLK4 kinase domain	22037378
Leukocyte tyrosine kinase receptor	Kd	=	0.95	nM	9.02	Binding constant for LTK kinase domain	22037378
BaF3	IC50	=	1.0	nM	9.0	Cytotoxicity against mouse BAF3 cells expressing Tel-ALK after 48 hrs by CellTit...	21572589
Protein-tyrosine kinase 2-beta	Kd	=	1.1	nM	8.96	Binding constant for PYK2 kinase domain	22037378
Focal adhesion kinase 1	Kd	=	1.1	nM	8.96	Binding constant for FAK kinase domain	22037378
ALK tyrosine kinase receptor	Kd	=	1.1	nM	8.96	Binding constant for ALK kinase domain	22037378
NUAK family SNF1-like kinase 2	Kd	=	1.2	nM	8.92	Binding constant for SNARK kinase domain	22037378
NUAK family SNF1-like kinase 2	Kd	=	1.2	nM	8.92	Binding affinity to NUAK2 (unknown origin) assessed as dissociation constant	33356242
Serine/threonine-protein kinase Chk2	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Kd	=	1.4	nM	8.85	Binding constant for LRRK2 kinase domain	22037378

Literature References

PubMed	DOI	Target Context	# Activities
18077425	10.1073/pnas.0707498104	NON-PROTEIN TARGET	206
22335897	10.1016/j.bmcl.2012.01.084	Leucine-rich repeat serine/threonine-protein kinase 2	28
17185414	10.1073/pnas.0609412103	KARPAS-299	19
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
18077425	10.1073/pnas.0707498104	COLO	14
22335897	10.1016/j.bmcl.2012.01.084	Mus musculus	14
28287083	10.1038/ncomms14768	Unchecked	12
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
22335897	10.1016/j.bmcl.2012.01.084	Unchecked	12
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL5303304	U2OS	9
26254279	10.18632/oncotarget.4214	ALK tyrosine kinase receptor	8
-	10.6019/CHEMBL5303304	Fibroblast	8
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
-	10.6019/CHEMBL5303304	HEK-293T	8
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
18077425	10.1073/pnas.0707498104	HeLa	6
29660984	10.1021/acs.jmedchem.7b01655	ALK tyrosine kinase receptor	6
21572589	10.1021/ml200002a	BaF3	5
17185414	10.1073/pnas.0609412103	Signal transducer and activator of transcription 3	5

Data from ChEMBL 36 via Core Engine