Compound Detail

CHEMBL3426913

Enter ChEMBL ID:

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

CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC(F)(F)F)C(=O)NC1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3426913
Phase	Preclinical
Structure Type	MOL
InChI Key	DPPSTFALTNIFPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

533.5

MW (Da)

5.78

ALogP

HBA

HBD

105.1

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H30F3NO6
MW	533.54
Aromatic Rings	2
Heavy Atoms	38
NP-Likeness	-0.35

Activity Summary

IC50 13 meas. best 6.3

Ki 1 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ubiquitin-like domain-containing CTD phosphatase 1 CHEMBL3317333	IC50	6.3	6.3	500.0	1
Ubiquitin-like domain-containing CTD phosphatase 1 CHEMBL3317333	Ki	6.0	6.0	1000.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.27	5.27	5400.0	1
Dual specificity protein phosphatase 10 CHEMBL2396511	IC50	5.24	5.24	5700.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.22	5.22	6000.0	1
Dual specificity protein phosphatase CDC14A CHEMBL1772926	IC50	5.14	5.14	7200.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	5.1	5.1	8000.0	1
Tyrosine-protein phosphatase non-receptor type 14 CHEMBL3317332	IC50	5.08	5.08	8300.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.06	5.06	8700.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.0	5.0	10100.0	1
Laforin CHEMBL2311242	IC50	4.99	4.99	10300.0	1
Dual specificity protein phosphatase 23 CHEMBL2396506	IC50	4.94	4.94	11400.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	4.89	4.89	12800.0	1
Tyrosine-protein phosphatase non-receptor type 3 CHEMBL2396509	IC50	4.86	4.86	13900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ubiquitin-like domain-containing CTD phosphatase 1	IC50	=	500.0	nM	6.3	Inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli ...	25907364
Ubiquitin-like domain-containing CTD phosphatase 1	Ki	=	1000.0	nM	6.0	Competitive inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Esche...	25907364
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	5400.0	nM	5.27	Inhibition of SHP2 (unknown origin) using pNPP as substrate at pH 7 at 25 degC b...	25907364
Dual specificity protein phosphatase 10	IC50	=	5700.0	nM	5.24	Inhibition of MKP5 (unknown origin) using pNPP as substrate at pH 7 at 25 degC b...	25907364
Dual specificity protein phosphatase 3	IC50	=	6000.0	nM	5.22	Inhibition of VHR (unknown origin) using pNPP as substrate at pH 7 at 25 degC by...	25907364
Dual specificity protein phosphatase CDC14A	IC50	=	7200.0	nM	5.14	Inhibition of CDC14A (unknown origin) using pNPP as substrate at pH 7 at 25 degC...	25907364
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	8000.0	nM	5.1	Inhibition of SHP1 (unknown origin) using pNPP as substrate at pH 7 at 25 degC b...	25907364
Tyrosine-protein phosphatase non-receptor type 14	IC50	=	8300.0	nM	5.08	Inhibition of PEZ (unknown origin) using pNPP as substrate at pH 7 at 25 degC by...	25907364
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	8700.0	nM	5.06	Inhibition of HePTP (unknown origin) using pNPP as substrate at pH 7 at 25 degC ...	25907364
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	10100.0	nM	5.0	Inhibition of TC-PTP (unknown origin) using pNPP as substrate at pH 7 at 25 degC...	25907364
Laforin	IC50	=	10300.0	nM	4.99	Inhibition of Laforin (unknown origin) using pNPP as substrate at pH 7 at 25 deg...	25907364
Dual specificity protein phosphatase 23	IC50	=	11400.0	nM	4.94	Inhibition of VHZ (unknown origin) using pNPP as substrate at pH 7 at 25 degC by...	25907364
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	12800.0	nM	4.89	Inhibition of PTP1B (unknown origin) using pNPP as substrate at pH 7 at 25 degC ...	25907364
Tyrosine-protein phosphatase non-receptor type 3	IC50	=	13900.0	nM	4.86	Inhibition of PTPH1 (unknown origin) using pNPP as substrate at pH 7 at 25 degC ...	25907364

Literature References

PubMed	DOI	Target Context	# Activities
25907364	10.1016/j.bmc.2015.03.066	Unchecked	19
25907364	10.1016/j.bmc.2015.03.066	Ubiquitin-like domain-containing CTD phosphatase 1	4
25907364	10.1016/j.bmc.2015.03.066	Dual specificity protein phosphatase CDC14A	1
25907364	10.1016/j.bmc.2015.03.066	Tyrosine-protein phosphatase non-receptor type 3	1
25907364	10.1016/j.bmc.2015.03.066	Tyrosine-protein phosphatase non-receptor type 14	1
25907364	10.1016/j.bmc.2015.03.066	Receptor-type tyrosine-protein phosphatase F	1
25907364	10.1016/j.bmc.2015.03.066	Low molecular weight phosphotyrosine protein phosphatase	1
25907364	10.1016/j.bmc.2015.03.066	Tyrosine-protein phosphatase non-receptor type 1	1
25907364	10.1016/j.bmc.2015.03.066	Tyrosine-protein phosphatase non-receptor type 5	1
25907364	10.1016/j.bmc.2015.03.066	Tyrosine-protein phosphatase non-receptor type 2	1
25907364	10.1016/j.bmc.2015.03.066	Laforin	1
25907364	10.1016/j.bmc.2015.03.066	Dual specificity protein phosphatase 3	1
25907364	10.1016/j.bmc.2015.03.066	Dual specificity protein phosphatase 10	1
25907364	10.1016/j.bmc.2015.03.066	Dual specificity protein phosphatase 23	1
25907364	10.1016/j.bmc.2015.03.066	Tyrosine-protein phosphatase non-receptor type 6	1
25907364	10.1016/j.bmc.2015.03.066	Tyrosine-protein phosphatase non-receptor type 11	1
25907364	10.1016/j.bmc.2015.03.066	Tyrosine-protein phosphatase non-receptor type 7	1
25907364	10.1016/j.bmc.2015.03.066	Receptor-type tyrosine-protein phosphatase epsilon	1
25907364	10.1016/j.bmc.2015.03.066	Receptor-type tyrosine-protein phosphatase gamma	1
25907364	10.1016/j.bmc.2015.03.066	Serine/threonine-protein phosphatase 5	1

Data from ChEMBL 36 via Core Engine