Compound Detail

CHEMBL3545360

ASP-3026

Phase I

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Phase I

COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3545360
Name	ASP-3026
Phase	Phase I
Structure Type	MOL
InChI Key	MGGBYMDAPCCKCT-UHFFFAOYSA-N

Known Names

Asp 3026 Asp-3026 ASP3026

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

580.8

MW (Da)

3.77

ALogP

HBA

HBD

115.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C29H40N8O3S
MW	580.76
Aromatic Rings	3
Heavy Atoms	41
NP-Likeness	-1.41

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
ALK tyrosine kinase receptor inhibitor	INHIBITOR	ALK tyrosine kinase receptor	✓	✓

Indications

Lymphoma, Follicular Neoplasms Neoplasms

Activity Summary

Kd 40 meas. best 8.3

IC50 27 meas. best 8.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.46	8.2433	3.5	3
Activated CDC42 kinase 1 CHEMBL4599	Kd	8.3	8.3	5.0	1
Activated CDC42 kinase 1 CHEMBL4599	IC50	8.24	8.24	5.8	1
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387	IC50	8.17	8.17	6.8	1
GTP-binding protein 4 CHEMBL4105780	Kd	8.05	8.05	9.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	IC50	8.05	8.05	8.9	1
EML4-ALK CHEMBL3883330	IC50	8.0	7.4175	10.0	4
Unchecked CHEMBL612545	IC50	7.77	6.1711	17.0	9
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	IC50	7.57	7.57	26.8	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	7.5	7.5	31.5	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	7.48	7.48	33.0	1
Tyrosine-protein kinase FRK CHEMBL4223	IC50	7.4	7.4	40.0	1
Protein-tyrosine kinase 6 CHEMBL4601	Kd	7.21	7.21	61.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	7.21	7.21	61.0	1
NCI-H2228 CHEMBL1075536	IC50	7.19	7.19	64.8	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	7.16	7.16	70.0	1
Focal adhesion kinase 1 CHEMBL2695	Kd	7.13	7.13	74.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.07	7.07	86.0	1
Aurora kinase B CHEMBL2185	Kd	7.0	7.0	100.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Kd	6.91	6.91	123.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	6.56	6.56	273.0	1
BaF3 CHEMBL614524	IC50	6.49	6.155	323.9	2
Tyrosine-protein kinase Fer CHEMBL3982	Kd	6.44	6.44	363.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	6.41	6.41	390.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Kd	6.31	6.31	494.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.2	6.2	627.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Kd	6.15	6.15	704.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Kd	6.11	6.11	781.0	1
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	6.08	6.08	822.0	1
Tyrosine-protein kinase Tec CHEMBL4246	Kd	5.99	5.99	1024.0	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Kd	5.95	5.95	1122.0	1
Tyrosine-protein kinase HCK CHEMBL3234	Kd	5.9	5.9	1247.0	1
Ephrin type-A receptor 2 CHEMBL2068	Kd	5.9	5.9	1252.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	5.89	5.89	1275.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	5.88	5.88	1325.0	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Kd	5.85	5.85	1414.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Kd	5.81	5.81	1533.0	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	Kd	5.74	5.74	1823.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Kd	5.57	5.57	2670.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	5.55	5.55	2820.0	1
LIM domain kinase 1 CHEMBL3836	Kd	5.4	5.4	3978.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	5.39	5.39	4040.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	5.28	5.28	5258.0	1
LIM domain kinase 2 CHEMBL5932	Kd	5.28	5.28	5306.0	1
Ephrin type-B receptor 3 CHEMBL4901	Kd	5.26	5.26	5500.0	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Kd	5.2	5.2	6363.0	1
Insulin receptor CHEMBL1981	Kd	5.1	5.1	7906.0	1
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	Kd	5.04	5.04	9130.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Kd	5.01	5.01	9722.0	1
Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101	Kd	4.91	4.91	12201.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	630.0	ng.hr.mL-1	Mus musculus
AUC	1820.0	ng.hr.mL-1	Mus musculus
AUC	5990.0	ng.hr.mL-1	Mus musculus
AUC	13600.0	ng.hr/g	Mus musculus
AUC	34400.0	ng.hr/g	Mus musculus
AUC	121000.0	ng.hr/g	Mus musculus
Cmax	76.28	nM	Mus musculus
Cmax	241.06	nM	Mus musculus
Cmax	874.72	nM	Mus musculus
Cmax	850.0	ng/g	Mus musculus
Cmax	2270.0	ng/g	Mus musculus
Cmax	8990.0	ng/g	Mus musculus
Tmax	4.0	hr	Mus musculus
Tmax	4.0	hr	Mus musculus
Tmax	4.0	hr	Mus musculus
Tmax	4.0	hr	Mus musculus
Tmax	4.0	hr	Mus musculus
Tmax	4.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	3.5	nM	8.46	Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620(en...	24419060
Activated CDC42 kinase 1	Kd	=	5.0	nM	8.3	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
ALK tyrosine kinase receptor	IC50	=	5.4	nM	8.27	Inhibition of human N-terminal GST-fused ALK R1275Q mutant cytoplasmic domain (1...	24419060
Activated CDC42 kinase 1	IC50	=	5.8	nM	8.24	Inhibition of human N-terminal GST-fused ACK catalytic domain (110 to 476 residu...	24419060
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	IC50	=	6.8	nM	8.17	Inhibition of human N-terminal GST-fused NPM1-ALK (1 to 680 residues) expressed ...	24419060
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	8.9	nM	8.05	Inhibition of human N-terminal GST-fused ROS cytoplasmic domain (1883 to 2347(en...	24419060
GTP-binding protein 4	Kd	=	9.0	nM	8.05	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
ALK tyrosine kinase receptor	IC50	=	10.0	nM	8.0	Inhibition of human N-terminal GST-fused ALK F1174L mutant cytoplasmic domain (1...	24419060
EML4-ALK	IC50	=	10.0	nM	8.0	Inhibition of EML4-ALK (unknown origin) transformed in mouse BaF3 cells by HTRF ...	24419060
Unchecked	IC50	=	17.0	nM	7.77	Inhibition of EML4-fused ALK variant 1 (unknown origin) expressed in mouse BAF3 ...	30878193
Non-receptor tyrosine-protein kinase TNK1	IC50	=	26.8	nM	7.57	Inhibition of human N-terminal GST-fused TNK1 isoform 2 catalytic domain (106 to...	24419060
EML4-ALK	IC50	=	32.0	nM	7.5	Inhibition of EML4-ALK L1196M mutant (unknown origin) transformed in mouse BaF3 ...	24419060
Tyrosine-protein kinase Yes	IC50	=	31.5	nM	7.5	Inhibition of human full-length N-terminal GST-fused YES (1 to 543(end) residues...	24419060
Non-receptor tyrosine-protein kinase TNK1	Kd	=	33.0	nM	7.48	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase FRK	IC50	=	40.0	nM	7.4	Inhibition of human N-terminal GST-fused FRK catalytic domain (223 to 505(end) r...	24419060
EML4-ALK	IC50	=	42.0	nM	7.38	Inhibition of EML4-ALK (unknown origin) expressed in mouse 3T3 cells assessed as...	24419060
Leukocyte tyrosine kinase receptor	IC50	=	61.0	nM	7.21	Inhibition of human N-terminal GST-fused LTK catalytic domain (498 to 796 residu...	24419060
Protein-tyrosine kinase 6	Kd	=	61.0	nM	7.21	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
NCI-H2228	IC50	=	64.8	nM	7.19	Antiproliferative activity against human NCI-H2228 cell spheroids assessed as re...	24419060
Serine/threonine-protein kinase PLK4	Kd	=	70.0	nM	7.16	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	261
-	10.6019/CHEMBL4689842	Fibroblast	261
-	10.6019/CHEMBL4689842	HEK-293T	260
24419060	10.1158/1535-7163.mct-13-0395	ADMET	28
24419060	10.1158/1535-7163.mct-13-0395	ALK tyrosine kinase receptor	21
24419060	10.1158/1535-7163.mct-13-0395	NCI-H2228	13
28287083	10.1038/ncomms14768	Unchecked	12
24419060	10.1158/1535-7163.mct-13-0395	Epidermal growth factor receptor	11
24419060	10.1158/1535-7163.mct-13-0395	NCI-H2228-Luc	6
24419060	10.1158/1535-7163.mct-13-0395	EML4-ALK	6
24419060	10.1158/1535-7163.mct-13-0395	Tyrosine-protein kinase Lyn	4
29191878	10.1126/science.aan4368	Unchecked	4
24419060	10.1158/1535-7163.mct-13-0395	Hepatocyte growth factor receptor	3
24419060	10.1158/1535-7163.mct-13-0395	Tyrosine-protein kinase Mer	3
24419060	10.1158/1535-7163.mct-13-0395	Tyrosine-protein kinase receptor UFO	3
24419060	10.1158/1535-7163.mct-13-0395	Tyrosine-protein kinase FRK	3
24419060	10.1158/1535-7163.mct-13-0395	Leukocyte tyrosine kinase receptor	3
24419060	10.1158/1535-7163.mct-13-0395	Tyrosine-protein kinase Lck	3
24419060	10.1158/1535-7163.mct-13-0395	Activated CDC42 kinase 1	3
24419060	10.1158/1535-7163.mct-13-0395	Ephrin type-B receptor 4	3

Data from ChEMBL 36 via Core Engine