Compound Detail

CHEMBL5653589

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5653589
Phase	Preclinical
Structure Type	MOL
InChI Key	MWKSRKSEWLRPBL-UHFFFAOYSA-N

1813

Targets

2,025

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

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	-2.06

Activity Summary

Kd 2,017 meas. best 10.34

IC50 8 meas. best 7.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CUGBP Elav-like family member 2 CHEMBL6066989	Kd	10.34	10.34	0.0	1
Eukaryotic translation initiation factor 4B CHEMBL3308928	Kd	10.0	10.0	0.1	1
Protein kinase C delta type CHEMBL2996	Kd	9.89	9.89	0.1	1
Prolyl 4-hydroxylase subunit alpha-1 CHEMBL1250350	Kd	9.88	9.88	0.1	1
RNA cytosine C(5)-methyltransferase NSUN2 CHEMBL4739683	Kd	9.73	9.73	0.2	1
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	9.68	9.68	0.2	1
SRA stem-loop-interacting RNA-binding protein, mitochondrial CHEMBL6066420	Kd	9.67	9.67	0.2	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	9.65	9.65	0.2	1
Small ribosomal subunit protein uS4 CHEMBL6066893	Kd	9.63	9.63	0.2	1
ER lumen protein-retaining receptor 1 CHEMBL6066272	Kd	9.6	9.6	0.3	1
RRP12-like protein CHEMBL6067385	Kd	9.59	9.59	0.3	1
Cyclin-dependent kinase 6 CHEMBL2508	Kd	9.53	9.53	0.3	1
Myosin light chain kinase, smooth muscle CHEMBL2428	Kd	9.5	9.5	0.3	1
Telomere length regulation protein TEL2 homolog CHEMBL6066377	Kd	9.5	9.5	0.3	1
ATP-binding cassette sub-family E member 1 CHEMBL6067318	Kd	9.44	9.44	0.4	1
Queuine tRNA-ribosyltransferase accessory subunit 2 CHEMBL6067252	Kd	9.39	9.39	0.4	1
Acyl-protein thioesterase 1 CHEMBL1681631	Kd	9.33	9.33	0.5	1
Epithelial cell adhesion molecule CHEMBL3580493	Kd	9.33	9.33	0.5	1
Elongation factor 1-gamma CHEMBL4295735	Kd	9.31	9.31	0.5	1
26S proteasome non-ATPase regulatory subunit 5 CHEMBL6067067	Kd	9.31	9.31	0.5	1
Nicotinate phosphoribosyltransferase CHEMBL4523354	Kd	9.3	9.3	0.5	1
Collagen alpha-1(XIV) chain CHEMBL6066281	Kd	9.24	9.24	0.6	1
Ubiquilin-1 CHEMBL6067208	Kd	9.22	9.22	0.6	1
Small ribosomal subunit protein uS12 CHEMBL6067555	Kd	9.21	9.21	0.6	1
Serine/threonine-protein kinase Nek1 CHEMBL5855	Kd	9.12	9.12	0.8	1
DnaJ homolog subfamily B member 12 CHEMBL6066345	Kd	9.09	9.09	0.8	1
Importin-11 CHEMBL6067259	Kd	9.09	9.09	0.8	1
Protein SDA1 homolog CHEMBL6067199	Kd	9.07	9.07	0.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Kd	9.05	9.05	0.9	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	9.05	9.05	0.9	1
L-xylulose reductase CHEMBL2314	Kd	9.02	9.02	1.0	1
Adenylosuccinate synthetase isozyme 2 CHEMBL4875	Kd	9.0	9.0	1.0	1
Translin CHEMBL5725062	Kd	9.0	9.0	1.0	1
Zinc finger protein 277 CHEMBL6067158	Kd	9.0	9.0	1.0	1
Small ribosomal subunit protein mS22 CHEMBL6066461	Kd	8.99	8.99	1.0	1
Nucleolysin TIAR CHEMBL6066512	Kd	8.96	8.96	1.1	1
TELO2-interacting protein 1 homolog CHEMBL6066412	Kd	8.93	8.93	1.2	1
Tubulin beta-4B chain CHEMBL1848	Kd	8.92	8.92	1.2	1
Structural maintenance of chromosomes protein 1A CHEMBL4105747	Kd	8.91	8.91	1.2	1
Stearoyl-CoA desaturase 5 CHEMBL1275210	Kd	8.89	8.89	1.3	1
MYND-type zinc finger-containing chromatin reader ZMYND8 CHEMBL3627580	Kd	8.88	8.88	1.3	1
Serine/threonine-protein phosphatase 6 regulatory subunit 1 CHEMBL4105774	Kd	8.85	8.85	1.4	1
Protein kinase C alpha type CHEMBL299	Kd	8.83	8.83	1.5	1
Syntaxin-binding protein 1 CHEMBL6067178	Kd	8.83	8.83	1.5	1
Gamma-tubulin complex component 3 CHEMBL5724683	Kd	8.76	8.76	1.7	1
Mitochondrial import receptor subunit TOM70 CHEMBL6066210	Kd	8.75	8.75	1.8	1
Sperm-associated antigen 5 CHEMBL6067370	Kd	8.74	8.74	1.8	1
RNA-binding protein FXR1 CHEMBL3879858	Kd	8.71	8.71	2.0	1
Eukaryotic translation initiation factor 3 subunit B CHEMBL6066518	Kd	8.71	8.71	1.9	1
NADH dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial CHEMBL6067008	Kd	8.7	8.7	2.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CUGBP Elav-like family member 2	Kd	=	0.046	nM	10.34	Binding affinity to human CELF2 incubated for 45 mins by Kinobead based pull dow...	29928781
Eukaryotic translation initiation factor 4B	Kd	=	0.1	nM	10.0	Binding affinity to human EIF4B incubated for 45 mins by Kinobead based pull dow...	29928781
Protein kinase C delta type	Kd	=	0.129	nM	9.89	Binding affinity to human PRKCD incubated for 45 mins by Kinobead based pull dow...	29928781
Prolyl 4-hydroxylase subunit alpha-1	Kd	=	0.132	nM	9.88	Binding affinity to human P4HA1 incubated for 45 mins by Kinobead based pull dow...	29928781
RNA cytosine C(5)-methyltransferase NSUN2	Kd	=	0.187	nM	9.73	Binding affinity to human NSUN2 incubated for 45 mins by Kinobead based pull dow...	29928781
Uncharacterized protein FLJ45252	Kd	=	0.21	nM	9.68	Binding affinity to human FLJ45252 incubated for 45 mins by Kinobead based pull ...	29928781
SRA stem-loop-interacting RNA-binding protein, mitochondrial	Kd	=	0.214	nM	9.67	Binding affinity to human SLIRP incubated for 45 mins by Kinobead based pull dow...	29928781
Dual specificity protein kinase CLK1	Kd	=	0.224	nM	9.65	Binding affinity to human CLK1 incubated for 45 mins by Kinobead based pull down...	29928781
Small ribosomal subunit protein uS4	Kd	=	0.236	nM	9.63	Binding affinity to human RPS9 incubated for 45 mins by Kinobead based pull down...	29928781
ER lumen protein-retaining receptor 1	Kd	=	0.253	nM	9.6	Binding affinity to human KDELR1 incubated for 45 mins by Kinobead based pull do...	29928781
RRP12-like protein	Kd	=	0.256	nM	9.59	Binding affinity to human RRP12 incubated for 45 mins by Kinobead based pull dow...	29928781
Cyclin-dependent kinase 6	Kd	=	0.296	nM	9.53	Binding affinity to human CDK6 incubated for 45 mins by Kinobead based pull down...	29928781
Myosin light chain kinase, smooth muscle	Kd	=	0.317	nM	9.5	Binding affinity to human MYLK incubated for 45 mins by Kinobead based pull down...	29928781
Telomere length regulation protein TEL2 homolog	Kd	=	0.314	nM	9.5	Binding affinity to human TELO2 incubated for 45 mins by Kinobead based pull dow...	29928781
ATP-binding cassette sub-family E member 1	Kd	=	0.362	nM	9.44	Binding affinity to human ABCE1 incubated for 45 mins by Kinobead based pull dow...	29928781
Queuine tRNA-ribosyltransferase accessory subunit 2	Kd	=	0.411	nM	9.39	Binding affinity to human QTRTD1 incubated for 45 mins by Kinobead based pull do...	29928781
Epithelial cell adhesion molecule	Kd	=	0.472	nM	9.33	Binding affinity to human EPCAM incubated for 45 mins by Kinobead based pull dow...	29928781
Acyl-protein thioesterase 1	Kd	=	0.466	nM	9.33	Binding affinity to human LYPLA1 incubated for 45 mins by Kinobead based pull do...	29928781
26S proteasome non-ATPase regulatory subunit 5	Kd	=	0.486	nM	9.31	Binding affinity to human PSMD5 incubated for 45 mins by Kinobead based pull dow...	29928781
Elongation factor 1-gamma	Kd	=	0.491	nM	9.31	Binding affinity to human EEF1G incubated for 45 mins by Kinobead based pull dow...	29928781

Literature References

PubMed	DOI	Target Context	# Activities
29928781	10.1002/cmdc.201800398	Unchecked	139
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 2	5
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 1	4
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	Tyrosine-protein kinase ABL1	3
29928781	10.1002/cmdc.201800398	Tyrosine-protein kinase ABL2	3
29928781	10.1002/cmdc.201800398	Tyrosine-protein kinase Lck	3
29928781	10.1002/cmdc.201800398	Receptor-interacting serine/threonine-protein kinase 3	3
29928781	10.1002/cmdc.201800398	Epithelial discoidin domain-containing receptor 1	3
29928781	10.1002/cmdc.201800398	Tyrosine-protein kinase FRK	3
29928781	10.1002/cmdc.201800398	Tyrosine-protein kinase Fyn	3
29928781	10.1002/cmdc.201800398	Tyrosine-protein kinase Yes	3
29928781	10.1002/cmdc.201800398	Ephrin type-B receptor 3	3
29928781	10.1002/cmdc.201800398	Mitogen-activated protein kinase kinase kinase 20	3
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 7	3
29928781	10.1002/cmdc.201800398	Discoidin domain-containing receptor 2	3
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 5	3
29928781	10.1002/cmdc.201800398	Ephrin type-A receptor 4	3

Data from ChEMBL 36 via Core Engine