Compound Detail

CHEMBL2022968

DUBERMATINIB

🧪 Phase II

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🧪 Phase II

CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2022968
Name	DUBERMATINIB
Phase	Phase II
Structure Type	MOL
InChI Key	YUAALFPUEOYPNX-UHFFFAOYSA-N

Known Names

Dubermatinib HCl-2084 Tp 0903 Tp-0903 TP0903

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

516.1

MW (Da)

3.61

ALogP

HBA

HBD

93.7

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-tinib
USAN Year	2019

Extended Properties

Molecular Formula	C24H30ClN7O2S
MW	516.07
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.88

Indications

Leukemia, Lymphocytic, Chronic, B-Cell Leukemia, Myeloid, Acute Neoplasms

Activity Summary

IC50 6 meas. best 8.52

EC50 2 meas. best 6.65

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	IC50	8.52	8.52	3.0	1
Aurora kinase B CHEMBL2185	IC50	7.91	7.91	12.4	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	7.82	7.6533	15.0	3
PSN1 CHEMBL614241	IC50	7.22	7.22	60.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	EC50	6.65	6.585	222.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	158.0	ng.hr.mL-1	Rattus norvegicus
AUC	187.0	ng.hr.mL-1	Rattus norvegicus
CL	645.7	mL.min-1.kg-1	Homo sapiens
CL	20.1	mL.min-1.kg-1	Homo sapiens
CL	581.9	mL.min-1.kg-1	Rattus norvegicus
CL	50.4	mL.min-1.kg-1	Rattus norvegicus
CL	0.08283	mL.min-1.kg-1	Rattus norvegicus
Cmax	90.69	nM	Rattus norvegicus
Cmax	174.01	nM	Rattus norvegicus
F	21.5	%	Rattus norvegicus
T1/2	0.045	hr	Homo sapiens
T1/2	0.07167	hr	Rattus norvegicus
T1/2	2.94	hr	Rattus norvegicus
T1/2	1.77	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	IC50	=	3.0	nM	8.52	Inhibition of Aurora A	22247788
Aurora kinase B	IC50	=	12.4	nM	7.91	Inhibition of Aurora B	22247788
Tyrosine-protein kinase receptor UFO	IC50	=	15.0	nM	7.82	Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins i...	36325401
Tyrosine-protein kinase receptor UFO	IC50	=	27.0	nM	7.57	Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled...	22247788
Tyrosine-protein kinase receptor UFO	IC50	=	27.0	nM	7.57	Inhibition of AXL (unknown origin)	38714043
PSN1	IC50	=	60.0	nM	7.22	Cytotoxicity against human PSN1 cells after 96 hrs by ATP-lite luminescence assa...	22247788
Tyrosine-protein kinase receptor UFO	EC50	=	222.0	nM	6.65	Inhibition of AXL in human PSN1 cells assessed as decrease in GAS6-induced phosp...	22247788
Tyrosine-protein kinase receptor UFO	EC50	=	305.0	nM	6.52	Inhibition of AXL-mediated AKT Ser473 phosphorylation in human PSN1 cells assess...	22247788

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	345
-	10.6019/CHEMBL4689842	Fibroblast	344
-	10.6019/CHEMBL4689842	U2OS	344
36325401	10.1039/d2md00153e	ADMET	14
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724696	U2OS	8
22247788	10.1021/ml200198x	Tyrosine-protein kinase receptor UFO	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
22247788	10.1021/ml200198x	Aurora kinase B	3
22247788	10.1021/ml200198x	PSN1	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
22247788	10.1021/ml200198x	Aurora kinase A	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
22247788	10.1021/ml200198x	Tyrosine-protein kinase ABL1	1
22247788	10.1021/ml200198x	ALK tyrosine kinase receptor	1
-	10.1021/acschembio.2c00877	Colon organoid	1

Data from ChEMBL 36 via Core Engine