Compound Detail

CHEMBL106772

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL106772
Phase	Preclinical
Structure Type	MOL
InChI Key	XZEJMVDCQZRHLN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

482.4

MW (Da)

4.88

ALogP

HBA

HBD

72.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H21Cl2N5O2
MW	482.37
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.33

Activity Summary

IC50 27 meas. best 8.1

Ki 5 meas. best 8.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	Ki	8.64	8.31	2.3	5
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.1	8.09	8.0	2
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	IC50	7.62	7.44	24.0	4
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.0	7.0	98.8	2
SW-620 CHEMBL612262	IC50	6.77	6.535	170.0	4
NIH3T3 CHEMBL614822	IC50	6.77	6.77	170.0	1
HT-29 CHEMBL384	IC50	6.7	6.295	200.0	4
A-431 CHEMBL614069	IC50	6.61	6.61	245.0	1
Platelet-derived growth factor receptor CHEMBL2095189	IC50	6.2	6.2	636.0	1
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	6.19	6.19	640.0	1
HCT-8 CHEMBL613510	IC50	5.9	5.85	1260.0	4
Hexose transporter 1 CHEMBL4697	IC50	5.35	5.35	4496.0	1
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	5.27	5.27	5387.0	1
Glucose transporter CHEMBL3431938	IC50	5.26	5.26	5492.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	2.3	nM	8.64	Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	2.3	nM	8.64	Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ...	29941193
Proto-oncogene tyrosine-protein kinase Src	IC50	=	8.0	nM	8.1	Inhibitory activity against avian c-Src tyrosine kinase was determined.	10956222
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	8.1	nM	8.09	Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	8.128	nM	8.09	Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	8.1	nM	8.09	Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]...	29941193
Proto-oncogene tyrosine-protein kinase Src	IC50	=	8.35	nM	8.08	Inhibition of c-Src	10974196
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	24.0	nM	7.62	Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ...	29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	24.0	nM	7.62	Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	55.0	nM	7.26	Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]...	29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	55.0	nM	7.26	Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl...	30388464
Fibroblast growth factor receptor 1	IC50	=	98.8	nM	7.0	Inhibition of bFGFR	10974196
Fibroblast growth factor receptor 1	IC50	=	100.0	nM	7.0	Inhibitory activity against fibroblast growth factor receptor 1	10956222
SW-620	IC50	=	170.0	nM	6.77	Inhibitory activity against SW-620 human colon adenocarcinoma cells was determin...	10956222
NIH3T3	IC50	=	170.0	nM	6.77	Inhibition of 3H-thymidine incorporation into NIH3T3 cells	10974196
SW-620	IC50	=	174.0	nM	6.76	Inhibition of SW-620 cell proliferation	10974196
HT-29	IC50	=	200.0	nM	6.7	Inhibitory activity against HT-29 human colon adenocarcinoma cells was determine...	10956222
HT-29	IC50	=	200.0	nM	6.7	Inhibition of HT-29 cell proliferation	10974196
A-431	IC50	=	245.0	nM	6.61	Inhibition of 3H-thymidine incorporation into A-431 cells	10974196
SW-620	IC50	=	470.0	nM	6.33	Inhibition of SW-620 clonogenic growth in soft agar without pretreatment	10974196

Literature References

PubMed	DOI	Target Context	# Activities
30388464	10.1016/j.ejmech.2018.10.050	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	5
29941193	10.1016/j.bmc.2018.06.027	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
10974196	10.1016/s0006-2952(00)00405-6	HT-29	3
10974196	10.1016/s0006-2952(00)00405-6	SW-620	3
10974196	10.1016/s0006-2952(00)00405-6	HCT-8	3
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
10974196	10.1016/s0006-2952(00)00405-6	Unchecked	2
10974196	10.1016/s0006-2952(00)00405-6	Fibroblast growth factor receptor 1	1
10974196	10.1016/s0006-2952(00)00405-6	Platelet-derived growth factor receptor	1
10956222	10.1021/jm000148t	Proto-oncogene tyrosine-protein kinase Src	1
10974196	10.1016/s0006-2952(00)00405-6	Proto-oncogene tyrosine-protein kinase Src	1
20485427	10.1038/nature09107	HepG2	1
20485427	10.1038/nature09107	Unchecked	1
10956222	10.1021/jm000148t	HT-29	1
10956222	10.1021/jm000148t	SW-620	1
10956222	10.1021/jm000148t	HCT-8	1
10956222	10.1021/jm000148t	Fibroblast growth factor receptor 1	1

Data from ChEMBL 36 via Core Engine