Compound Detail

CHEMBL2441619

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Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2441619
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKHOZLXKYFBVMY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

295.3

MW (Da)

2.97

ALogP

HBA

HBD

28.2

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H16F3N3
MW	295.31
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	-1.32

Activity Summary

Ki 5 meas. best 6.4

IC50 4 meas. best 5.15

Kd 3 meas. best 7.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL210	Kd	7.75	7.58	17.6	2
Histamine H1 receptor CHEMBL231	Ki	6.4	6.4	399.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.39	6.39	407.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.01	6.01	965.0	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.92	5.92	1202.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.9	5.9	1262.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	5.15	5.15	7100.0	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	3.75	3.75	180000.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	3.69	3.69	204000.0	1
Beta-lactamase VIM-2 CHEMBL5798	Kd	3.48	3.48	333000.0	1
Beta-lactamase VIM-2 CHEMBL5798	IC50	3.23	3.23	592000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ka	5.06	10'5/M/s	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	Kd	=	17.6	nM	7.75	Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ...	24454993
Beta-2 adrenergic receptor	Kd	=	39.0	nM	7.41	Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ...	24454993
Histamine H1 receptor	Ki	=	399.0	nM	6.4	Binding affinity to histamine H1 receptor (unknown origin)	24454993
5-hydroxytryptamine receptor 2B	Ki	=	407.0	nM	6.39	Binding affinity to 5-HT2B receptor (unknown origin)	24454993
5-hydroxytryptamine receptor 2C	Ki	=	965.0	nM	6.01	Binding affinity to 5-HT2C receptor (unknown origin)	24454993
Alpha-2A adrenergic receptor	Ki	=	1202.0	nM	5.92	Binding affinity to alpha2A adrenoceptor receptor (unknown origin)	24454993
5-hydroxytryptamine receptor 6	Ki	=	1262.0	nM	5.9	Binding affinity to 5-HT6 receptor (unknown origin)	24454993
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	7100.0	nM	5.15	Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) e...	31910010
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	180000.0	nM	3.75	Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) e...	31910010
Tyrosine-protein kinase receptor UFO	IC50	=	204000.0	nM	3.69	Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide a...	34600239
Beta-lactamase VIM-2	Kd	=	333000.0	nM	3.48	Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2...	26477515
Beta-lactamase VIM-2	IC50	=	592000.0	nM	3.23	Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expre...	26477515

Literature References

PubMed	DOI	Target Context	# Activities
24454993	10.1021/ml400312j	Beta-2 adrenergic receptor	9
24454993	10.1021/ml400312j	Vasopressin V2 receptor	4
26477515	10.1021/acs.jmedchem.5b01289	Beta-lactamase VIM-2	3
24454993	10.1021/ml400312j	Beta-1 adrenergic receptor	1
24454993	10.1021/ml400312j	5-hydroxytryptamine receptor 6	1
24454993	10.1021/ml400312j	Alpha-2A adrenergic receptor	1
24454993	10.1021/ml400312j	Histamine H1 receptor	1
24454993	10.1021/ml400312j	5-hydroxytryptamine receptor 2C	1
24454993	10.1021/ml400312j	5-hydroxytryptamine receptor 2B	1
24454993	10.1021/ml400312j	Unchecked	1
31910010	10.1021/acs.jmedchem.9b01582	MAP kinase-interacting serine/threonine-protein kinase 1	1
31910010	10.1021/acs.jmedchem.9b01582	MAP kinase-interacting serine/threonine-protein kinase 2	1
34600239	10.1016/j.bmc.2021.116437	Tyrosine-protein kinase receptor UFO	1

Data from ChEMBL 36 via Core Engine