Compound Detail

CHEMBL3752910

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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3752910
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCCPLJOKGAACRT-UHFFFAOYSA-N

1268

Targets

1,419

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

503.5

MW (Da)

5.75

ALogP

HBA

HBD

97.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H20F3N7O
MW	503.49
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-2.33

Activity Summary

Kd 1,387 meas. best 10.07

IC50 31 meas. best 9.52

EC50 1 meas. best 5.38

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity testis-specific protein kinase 1 CHEMBL5604	Kd	10.07	10.07	0.1	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	10.05	10.05	0.1	1
Sorting nexin-2 CHEMBL6067023	Kd	10.0	10.0	0.1	1
28S rRNA (cytosine(4447)-C(5))-methyltransferase CHEMBL6066899	Kd	9.69	9.69	0.2	1
T-complex protein 1 subunit epsilon CHEMBL4295766	Kd	9.67	9.67	0.2	1
TGF-beta receptor type-1 CHEMBL4439	Kd	9.57	9.57	0.3	1
RNA cytidine acetyltransferase CHEMBL4105935	Kd	9.52	9.52	0.3	1
Ephrin type-A receptor 3 CHEMBL4954	IC50	9.52	9.52	0.3	2
Nuclear mitotic apparatus protein 1 CHEMBL5725184	Kd	9.51	9.51	0.3	1
Pleckstrin homology domain-containing family G member 3 CHEMBL6066528	Kd	9.5	9.5	0.3	1
WASH complex subunit 5 CHEMBL6067349	Kd	9.47	9.47	0.3	1
Lysine-specific histone demethylase 1A CHEMBL6136	Kd	9.43	9.43	0.4	1
Cullin-1 CHEMBL3758068	Kd	9.35	9.35	0.4	1
Splicing factor U2AF 35 kDa subunit CHEMBL5725064	Kd	9.28	9.28	0.5	1
Large subunit GTPase 1 homolog CHEMBL6067316	Kd	9.28	9.28	0.5	1
Unchecked CHEMBL612545	Kd	9.27	5.8902	0.5	49
Cytochrome c1, heme protein, mitochondrial CHEMBL4105975	Kd	9.26	9.26	0.6	1
Heat shock protein HSP 90-beta CHEMBL4303	Kd	9.26	9.26	0.5	1
Cyclin-dependent kinase 4 CHEMBL331	Kd	9.22	9.22	0.6	1
ADP-ribosylation factor-like protein 1 CHEMBL5725022	Kd	9.14	9.14	0.7	1
Dual specificity testis-specific protein kinase 2 CHEMBL2069163	Kd	9.11	9.11	0.8	1
Nuclear cap-binding protein subunit 1 CHEMBL6066853	Kd	9.1	9.1	0.8	1
DnaJ homolog subfamily A member 3, mitochondrial CHEMBL6067268	Kd	9.01	9.01	1.0	1
CDP-diacylglycerol--inositol 3-phosphatidyltransferase CHEMBL6067053	Kd	9.0	9.0	1.0	1
Cyclin-dependent kinase 12 CHEMBL3559692	Kd	8.99	8.99	1.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	8.93	8.93	1.2	1
Cell division cycle 7-related protein kinase CHEMBL5443	Kd	8.93	8.93	1.2	1
Ephrin type-A receptor 8 CHEMBL4134	IC50	8.92	8.92	1.2	2
Ribosome biogenesis protein WDR12 CHEMBL6067171	Kd	8.92	8.92	1.2	1
ALK tyrosine kinase receptor CHEMBL4247	Kd	8.91	8.91	1.2	1
Serine/threonine-protein kinase NLK CHEMBL5364	Kd	8.91	8.91	1.2	1
RNA-binding protein Musashi homolog 2 CHEMBL5465344	Kd	8.91	8.91	1.2	1
cGMP-dependent protein kinase 1 CHEMBL4273	Kd	8.9	8.9	1.2	1
Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194	Kd	8.85	8.85	1.4	1
Cyclin-dependent kinase-like 5 CHEMBL1163112	Kd	8.84	8.84	1.4	1
Serine/threonine-protein kinase LATS1 CHEMBL6167	Kd	8.83	8.83	1.5	1
Activin receptor type-1 CHEMBL5903	Kd	8.82	8.82	1.5	1
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex assembly factor 4 CHEMBL6067528	Kd	8.82	8.82	1.5	1
DNA polymerase delta subunit 3 CHEMBL2260	Kd	8.8	8.8	1.6	1
Protein mono-ADP-ribosyltransferase PARP16 CHEMBL4105981	Kd	8.8	8.8	1.6	1
Alkyldihydroxyacetonephosphate synthase, peroxisomal CHEMBL4295643	Kd	8.8	8.8	1.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	8.79	8.79	1.6	1
Nuclear cap-binding protein subunit 2 CHEMBL6066873	Kd	8.78	8.78	1.7	1
V-type proton ATPase subunit H CHEMBL6067086	Kd	8.76	8.76	1.8	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	8.74	8.74	1.8	1
Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501	Kd	8.73	8.73	1.9	1
Macrophage migration inhibitory factor CHEMBL2085	Kd	8.72	8.72	1.9	1
Chromodomain-helicase-DNA-binding protein 4 CHEMBL4105742	Kd	8.72	8.72	1.9	1
Pre-mRNA-splicing factor SPF27 CHEMBL6067001	Kd	8.72	8.72	1.9	1
Radixin CHEMBL6066454	Kd	8.7	8.7	2.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity testis-specific protein kinase 1	Kd	=	0.086	nM	10.07	Binding affinity to human TESK1 incubated for 45 mins by Kinobead based pull dow...	29928781
Platelet-derived growth factor receptor beta	Kd	=	0.089	nM	10.05	Binding affinity to human PDGFRB incubated for 45 mins by Kinobead based pull do...	29928781
Sorting nexin-2	Kd	=	0.1	nM	10.0	Binding affinity to human SNX2 incubated for 45 mins by Kinobead based pull down...	29928781
28S rRNA (cytosine(4447)-C(5))-methyltransferase	Kd	=	0.204	nM	9.69	Binding affinity to human NOP2 incubated for 45 mins by Kinobead based pull down...	29928781
T-complex protein 1 subunit epsilon	Kd	=	0.216	nM	9.67	Binding affinity to human CCT5 incubated for 45 mins by Kinobead based pull down...	29928781
TGF-beta receptor type-1	Kd	=	0.266	nM	9.57	Binding affinity to human TGFBR1 incubated for 45 mins by Kinobead based pull do...	29928781
Ephrin type-A receptor 3	IC50	=	0.3	nM	9.52	Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA3	-
RNA cytidine acetyltransferase	Kd	=	0.302	nM	9.52	Binding affinity to human NAT10 incubated for 45 mins by Kinobead based pull dow...	29928781
Ephrin type-A receptor 3	IC50	=	0.3	nM	9.52	Inhibition of Nano Luc-fused full length C-terminal EPHA3 (unknown origin) expre...	29928781
Nuclear mitotic apparatus protein 1	Kd	=	0.308	nM	9.51	Binding affinity to human NUMA1 incubated for 45 mins by Kinobead based pull dow...	29928781
Pleckstrin homology domain-containing family G member 3	Kd	=	0.315	nM	9.5	Binding affinity to human PLEKHG3 incubated for 45 mins by Kinobead based pull d...	29928781
WASH complex subunit 5	Kd	=	0.337	nM	9.47	Binding affinity to human KIAA0196 incubated for 45 mins by Kinobead based pull ...	29928781
Lysine-specific histone demethylase 1A	Kd	=	0.373	nM	9.43	Binding affinity to human KDM1A incubated for 45 mins by Kinobead based pull dow...	29928781
Cullin-1	Kd	=	0.443	nM	9.35	Binding affinity to human CUL1 incubated for 45 mins by Kinobead based pull down...	29928781
Large subunit GTPase 1 homolog	Kd	=	0.521	nM	9.28	Binding affinity to human LSG1 incubated for 45 mins by Kinobead based pull down...	29928781
Splicing factor U2AF 35 kDa subunit	Kd	=	0.531	nM	9.28	Binding affinity to human U2AF1 incubated for 45 mins by Kinobead based pull dow...	29928781
Unchecked	Kd	=	0.533	nM	9.27	Binding affinity to human VBP1 incubated for 45 mins by Kinobead based pull down...	29928781
Heat shock protein HSP 90-beta	Kd	=	0.546	nM	9.26	Binding affinity to human HSP90AB1 incubated for 45 mins by Kinobead based pull ...	29928781
Cytochrome c1, heme protein, mitochondrial	Kd	=	0.55	nM	9.26	Binding affinity to human CYC1 incubated for 45 mins by Kinobead based pull down...	29928781
Cyclin-dependent kinase 4	Kd	=	0.606	nM	9.22	Binding affinity to human CDK4 incubated for 45 mins by Kinobead based pull down...	29928781

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	345
-	10.6019/CHEMBL4689842	U2OS	344
-	10.6019/CHEMBL4689842	Fibroblast	344
29928781	10.1002/cmdc.201800398	Unchecked	103
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 2	5
29928781	10.1002/cmdc.201800398	Ephrin type-B receptor 2	4
29928781	10.1002/cmdc.201800398	Ephrin type-B receptor 4	4
29928781	10.1002/cmdc.201800398	Ephrin type-B receptor 6	4
29928781	10.1002/cmdc.201800398	Ephrin type-B receptor 3	4
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 4	4
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 5	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
29928781	10.1002/cmdc.201800398	Tyrosine-protein kinase ABL1	3
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 1	3
29928781	10.1002/cmdc.201800398	Discoidin domain-containing receptor 2	3
29928781	10.1002/cmdc.201800398	Ferrochelatase, mitochondrial	3

Data from ChEMBL 36 via Core Engine