Compound Detail

CHEMBL13823

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N=C(N)Nc1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL13823
Phase	Preclinical
Structure Type	MOL
InChI Key	DWLMIHRZURMFAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

169.6

MW (Da)

1.65

ALogP

HBA

HBD

61.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 7.5

IC50 3 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	7.5	7.5	32.0	1
Serotonin 3 (5-HT3) receptor CHEMBL2094132	Ki	7.5	7.48	32.0	4
Solute carrier family 22 member 3 CHEMBL2073673	IC50	5.12	5.12	7600.0	1
Solute carrier family 22 member 1 CHEMBL5685	IC50	4.86	4.86	13700.0	1
Solute carrier family 22 member 2 CHEMBL1743122	IC50	4.22	4.22	60500.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	4.21	4.21	61659.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin 3 (5-HT3) receptor	Ki	=	32.0	nM	7.5	Binding affinity for 5-HT3 receptor of NG108-15 cells using [3H]GR-65630	12643925
Serotonin 3 (5-HT3) receptor	Ki	=	32.0	nM	7.5	Binding affinity to 5-HT3 serotonin receptor in NG 108-15 neuroblastoma glioma c...	11412989
5-hydroxytryptamine receptor 3A	Ki	=	32.0	nM	7.5	Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin) expressed in mo...	24035337
Serotonin 3 (5-HT3) receptor	Ki	=	35.0	nM	7.46	Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt...	8831767
Serotonin 3 (5-HT3) receptor	Ki	=	35.0	nM	7.46	Binding affinity towards 5-hydroxytryptamine 3 receptor	12217367
Solute carrier family 22 member 3	IC50	=	7600.0	nM	5.12	Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptak...	28811134
Solute carrier family 22 member 1	IC50	=	13700.0	nM	4.86	Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptak...	28811134
Solute carrier family 22 member 2	IC50	=	60500.0	nM	4.22	Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptak...	28811134
Urokinase-type plasminogen activator	Ki	=	61800.0	nM	4.21	Inhibition against Urokinase-type plasminogen activator	2231595
Urokinase-type plasminogen activator	Ki	=	61659.5	nM	4.21	log1/Ki value was calculated against Urokinase-type plasminogen activator	2231595

PubMed	DOI	Target Context	# Activities
12217367	10.1016/s0960-894x(02)00514-0	Serotonin 3 (5-HT3) receptor	3
28811134	10.1016/j.bmcl.2017.08.008	Unchecked	2
12643925	10.1016/s0960-894x(03)00044-1	No relevant target	2
2231595	10.1021/jm00173a008	Urokinase-type plasminogen activator	2
2231595	10.1021/jm00173a008	Serine protease 1	2
2231595	10.1021/jm00173a008	Prothrombin	1
28811134	10.1016/j.bmcl.2017.08.008	Solute carrier family 22 member 1	1
28811134	10.1016/j.bmcl.2017.08.008	Solute carrier family 22 member 2	1
28811134	10.1016/j.bmcl.2017.08.008	Solute carrier family 22 member 3	1
24035337	10.1016/j.bmcl.2013.08.072	5-hydroxytryptamine receptor 3A	1
2231595	10.1021/jm00173a008	Plasma kallikrein	1
2231595	10.1021/jm00173a008	Tissue-type plasminogen activator	1
8831767	10.1021/jm9603936	Serotonin 3 (5-HT3) receptor	1
2231595	10.1021/jm00173a008	Plasminogen	1
11412989	10.1016/s0960-894x(01)00291-8	Serotonin 3 (5-HT3) receptor	1
12643925	10.1016/s0960-894x(03)00044-1	Serotonin 3 (5-HT3) receptor	1
8831767	10.1021/jm9603936	Oryctolagus cuniculus	1
8831767	10.1021/jm9603936	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine