Compound Detail

CHEMBL1825141

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C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1825141
Phase	Preclinical
Structure Type	MOL
InChI Key	KTEIFNKAUNYNJU-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

450.4

MW (Da)

5.04

ALogP

HBA

HBD

78.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H22Cl2FN5O
MW	450.35
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-0.99

Activity Summary

IC50 9 meas. best 7.0

Kd 3 meas. best 7.43

EC50 2 meas. best 5.44

Ki 1 meas. best 6.79

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	Kd	7.43	7.43	37.5	1
Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265	Kd	7.41	7.41	39.0	1
IMR-32 CHEMBL614585	IC50	7.0	7.0	100.0	1
Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265	IC50	6.86	6.4114	138.0	7
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.79	6.79	161.0	1
ALK tyrosine kinase receptor CHEMBL4247	Kd	6.28	6.28	525.0	1
Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432	IC50	6.17	6.17	680.0	1
Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265	EC50	5.44	5.44	3600.0	1
U2OS CHEMBL615023	EC50	5.17	5.17	6800.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.001667	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	Kd	=	37.5	nM	7.43	Binding affinity to MET (unknown origin)	28280261
Oxidized purine nucleoside triphosphate hydrolase	Kd	=	39.0	nM	7.41	Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues...	26878898
IMR-32	IC50	=	100.0	nM	7.0	Antiproliferative activity against human IMR32 cells by sulforhodamine B assay	31077998
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	138.0	nM	6.86	Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated f...	26878898
Hepatocyte growth factor receptor	Ki	=	161.0	nM	6.79	Binding affinity to human recombinant c-MET assessed as inhibition of autophosph...	21812414
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	330.0	nM	6.48	Inhibition of recombinant human MTH1 expressed in Escherichia coli BL21 DE3 cell...	26924380
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	330.0	nM	6.48	Inhibition of His-tagged human MTH1 expressed in Escherichia coli BL21 (DE3) usi...	28280261
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	330.0	nM	6.48	Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c...	32184970
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	366.0	nM	6.44	Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c...	32184970
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	408.0	nM	6.39	Inhibition of His-tagged human MTH1 expressed in Escherichia coli BL21 (DE3) usi...	28280261
ALK tyrosine kinase receptor	Kd	=	525.0	nM	6.28	Binding affinity to ALK (unknown origin)	28280261
Mitogen-activated protein kinase kinase kinase kinase 3	IC50	=	680.0	nM	6.17	Inhibition of GLK (unknown origin) by alphascreen assay	29636220
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	1800.0	nM	5.75	Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unkn...	30771603
Oxidized purine nucleoside triphosphate hydrolase	EC50	=	3600.0	nM	5.44	Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization p...	26878898
U2OS	EC50	=	6800.0	nM	5.17	Cytotoxicity against human U2OS cells assessed as reduction in cell viability in...	32184970

Literature References

PubMed	DOI	Target Context	# Activities
26878898	10.1021/acs.jmedchem.5b01760	Oxidized purine nucleoside triphosphate hydrolase	4
26878898	10.1021/acs.jmedchem.5b01760	U2OS	4
-	10.6019/CHEMBL4651402	SARS-CoV-2	4
29636220	10.1016/j.bmcl.2018.03.032	Mitogen-activated protein kinase kinase kinase kinase 3	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
28280261	10.1038/nrd.2016.266	Oxidized purine nucleoside triphosphate hydrolase	2
32184970	10.1021/acsmedchemlett.9b00420	Oxidized purine nucleoside triphosphate hydrolase	2
26878898	10.1021/acs.jmedchem.5b01760	SW480	2
-	10.6019/CHEMBL4651402	Vero C1008	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
26878898	10.1021/acs.jmedchem.5b01760	NCI-H358	1
26878898	10.1021/acs.jmedchem.5b01760	MCF7	1
21812414	10.1021/jm2007613	Hepatocyte growth factor receptor	1
31077998	10.1016/j.ejmech.2019.04.053	IMR-32	1
32184970	10.1021/acsmedchemlett.9b00420	U2OS	1
30771603	10.1016/j.ejmech.2019.02.011	Oxidized purine nucleoside triphosphate hydrolase	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
28280261	10.1038/nrd.2016.266	ALK tyrosine kinase receptor	1
28280261	10.1038/nrd.2016.266	Hepatocyte growth factor receptor	1

Data from ChEMBL 36 via Core Engine