Compound Detail

CHEMBL1503729

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Oc1c(C(c2ccccn2)N2CCCCC2)cc(Cl)c2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1503729
Phase	Preclinical
Structure Type	MOL
InChI Key	UUKXQRCKOJRJOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

353.9

MW (Da)

4.56

ALogP

HBA

HBD

49.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H20ClN3O
MW	353.85
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.26

Activity Summary

IC50 10 meas. best 5.61

EC50 4 meas. best 5.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164	IC50	5.61	5.61	2477.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.22	5.22	6016.0	1
Streptokinase A CHEMBL1293228	EC50	5.05	5.05	8878.0	1
Unchecked CHEMBL612545	IC50	5.04	5.04	9046.0	1
MES-SA/Dx5 CHEMBL613827	IC50	4.87	4.825	13489.6	2
Streptococcus CHEMBL612313	EC50	4.81	4.81	15405.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	4.77	4.77	17004.0	1
A-431 CHEMBL614069	IC50	4.62	4.46	23988.3	2
MES-SA CHEMBL614343	IC50	4.5	4.49	31622.8	2
Serine/threonine-protein phosphatase CHEMBL1293265	IC50	4.37	4.37	42349.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	EC50	4.09	4.09	81148.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	IC50	=	2477.0	nM	5.61	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Streptococcus sp. 'group A'	EC50	=	6016.0	nM	5.22	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	8878.0	nM	5.05	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	IC50	=	9046.0	nM	5.04	PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r...	-
MES-SA/Dx5	IC50	=	13489.63	nM	4.87	Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel...	35613553
Streptococcus	EC50	=	15405.0	nM	4.81	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
MES-SA/Dx5	IC50	=	16595.87	nM	4.78	Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel...	35613553
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	17004.0	nM	4.77	PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to...	-
A-431	IC50	=	23988.33	nM	4.62	Cytotoxicity against human A-431 cells expressing ABCB1 assessed as cell growth ...	35613553
MES-SA	IC50	=	31622.78	nM	4.5	Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub...	35613553
MES-SA	IC50	=	33113.11	nM	4.48	Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub...	35613553
Serine/threonine-protein phosphatase	IC50	=	42349.0	nM	4.37	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based bioche...	-
A-431	IC50	=	50118.72	nM	4.3	Cytotoxicity against human A-431 cells assessed as cell growth inhibition after ...	35613553
Alkaline phosphatase, tissue-nonspecific isozyme	EC50	=	81148.0	nM	4.09	PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absenc...	-

Literature References

PubMed	DOI	Target Context	# Activities
35613553	10.1021/acs.jmedchem.2c00076	Unchecked	3
35613553	10.1021/acs.jmedchem.2c00076	MES-SA	2
35613553	10.1021/acs.jmedchem.2c00076	MES-SA/Dx5	2
35613553	10.1021/acs.jmedchem.2c00076	A-431	2
-	10.6019/CHEMBL2094269	Trypanosoma brucei brucei	1

Data from ChEMBL 36 via Core Engine