Compound Detail

CHEMBL586135

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Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL586135
Phase	Preclinical
Structure Type	MOL
InChI Key	XIJOBJBWOPBBNG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

295.4

MW (Da)

3.04

ALogP

HBA

HBD

75.9

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H17N5O
MW	295.35
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-2.06

Activity Summary

IC50 18 meas. best 6.77

EC50 14 meas. best 7.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptococcus CHEMBL612313	EC50	7.19	7.19	65.0	1
Unchecked CHEMBL612545	EC50	7.13	6.0383	74.0	6
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.77	6.77	170.0	1
Unchecked CHEMBL612545	IC50	6.41	5.387	391.0	10
BJ CHEMBL614358	EC50	6.26	5.5467	549.0	3
Kappa-type opioid receptor CHEMBL237	IC50	6.13	6.13	747.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	6.12	6.12	764.0	1
Vero CHEMBL391	IC50	5.92	5.92	1200.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.75	5.75	1773.0	1
Glucose transporter CHEMBL3431938	IC50	4.87	4.87	13489.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	EC50	4.85	4.6367	14000.0	3
Hexose transporter 1 CHEMBL4697	IC50	4.82	4.82	15317.0	1
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	4.8	4.8	15859.0	1
Protein RecA CHEMBL1741171	EC50	4.21	4.21	61400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptococcus	EC50	=	65.0	nM	7.19	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	EC50	=	74.0	nM	7.13	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ...	-
Sphingosine 1-phosphate receptor 4	IC50	=	170.0	nM	6.77	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	IC50	=	391.0	nM	6.41	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	EC50	=	497.0	nM	6.3	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	IC50	=	546.13	nM	6.26	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
BJ	EC50	=	549.0	nM	6.26	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	620.0	nM	6.21	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	650.0	nM	6.19	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Kappa-type opioid receptor	IC50	=	747.0	nM	6.13	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Sphingosine 1-phosphate receptor 1	IC50	=	764.0	nM	6.12	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Unchecked	IC50	=	920.0	nM	6.04	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	950.0	nM	6.02	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Vero	IC50	=	1200.0	nM	5.92	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	33395287
Unchecked	EC50	=	1762.0	nM	5.75	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Type-1 angiotensin II receptor	IC50	=	1773.0	nM	5.75	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
BJ	EC50	=	2937.0	nM	5.53	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	10232.0	nM	4.99	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	11240.0	nM	4.95	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	11940.0	nM	4.92	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-

Literature References

PubMed	DOI	Target Context	# Activities
33395287	10.1021/acs.jmedchem.0c01727	Mycobacterium tuberculosis	12
20485427	10.1038/nature09107	Plasmodium falciparum	4
33395287	10.1021/acs.jmedchem.0c01727	ADMET	3
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
33395287	10.1021/acs.jmedchem.0c01727	HepG2	2
33395287	10.1021/acs.jmedchem.0c01727	No relevant target	2
20485427	10.1038/nature09107	Unchecked	1
20485427	10.1038/nature09107	HepG2	1
-	10.6019/CHEMBL2095176	Mycobacterium tuberculosis variant bovis BCG	1
33395287	10.1021/acs.jmedchem.0c01727	Vero	1

Data from ChEMBL 36 via Core Engine