Compound Detail

CHEMBL1319488

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O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1319488
Phase	Preclinical
Structure Type	MOL
InChI Key	HLVJWPTZQDKJQP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

476.6

MW (Da)

6.18

ALogP

HBA

HBD

79.3

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H17FN2O3S2
MW	476.55
Aromatic Rings	5
Heavy Atoms	33
NP-Likeness	-1.35

Activity Summary

IC50 5 meas. best 5.91

Ki 4 meas. best 5.33

EC50 2 meas. best 5.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.91	5.07	1220.0	2
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.57	5.57	2720.0	1
Unchecked CHEMBL612545	EC50	5.55	5.55	2820.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.33	5.33	4630.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.33	5.33	4718.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.1	5.1	7886.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	4.87	4.87	13490.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	4.54	4.54	29190.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.4	4.4	40105.0	1
Unchecked CHEMBL612545	IC50	4.24	4.24	57240.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	1220.0	nM	5.91	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
DNA damage-inducible transcript 3 protein	IC50	=	2720.0	nM	5.57	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Unchecked	EC50	=	2820.0	nM	5.55	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
X-box-binding protein 1	IC50	=	4630.0	nM	5.33	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
5-hydroxytryptamine receptor 7	Ki	=	4718.0	nM	5.33	Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at ...	25866241
5-hydroxytryptamine receptor 6	Ki	=	7886.0	nM	5.1	Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0....	25866241
5-hydroxytryptamine receptor 1A	Ki	=	13490.0	nM	4.87	Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HE...	25866241
5-hydroxytryptamine receptor 2A	Ki	=	29190.0	nM	4.54	Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in C...	25866241
Zinc finger protein mex-5	EC50	=	40105.0	nM	4.4	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Unchecked	IC50	=	57240.0	nM	4.24	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	59400.0	nM	4.23	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-

Literature References

PubMed	DOI	Target Context	# Activities
25866241	10.1016/j.bmcl.2015.03.049	5-hydroxytryptamine receptor 6	1
25866241	10.1016/j.bmcl.2015.03.049	5-hydroxytryptamine receptor 1A	1
25866241	10.1016/j.bmcl.2015.03.049	5-hydroxytryptamine receptor 2A	1
25866241	10.1016/j.bmcl.2015.03.049	5-hydroxytryptamine receptor 7	1
25866241	10.1016/j.bmcl.2015.03.049	No relevant target	1

Data from ChEMBL 36 via Core Engine