Compound Detail

CHEMBL209689

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Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209689
Phase	Preclinical
Structure Type	MOL
InChI Key	PYCNZTVHCBCNPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

4.87

ALogP

HBA

HBD

55.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor 2 CHEMBL5071	IC50	8.59	8.59	2.6	1
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	6.82	6.82	150.0	2
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.7	5.7	2000.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	5.7	5.7	2000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.6	5.6	2500.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	5.52	5.52	3000.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.52	5.52	3000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.3	5.3	5000.0	1

Parameter	Value	Units	Species
CL	1.0	mL.min-1.kg-1	Canis lupus familiaris
CL	3.0	mL.min-1.kg-1	Rattus norvegicus
CL	5.5	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	1.9	uL.min-1.(10^6cells)-1	Homo sapiens
CL	5.0	mL.min-1.g-1	Homo sapiens
F	100.0	%	Canis lupus familiaris
F	76.0	%	Rattus norvegicus
T1/2	5.3	hr	Canis lupus familiaris
T1/2	1.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor 2	IC50	=	2.6	nM	8.59	Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells	16753296
Aldo-keto reductase family 1 member B1	IC50	=	150.0	nM	6.82	Inhibition at rat aldose reductase	16753296
Aldo-keto reductase family 1 member B1	IC50	=	150.0	nM	6.82	Inhibition of rat aldose reductase	22224640
Sodium-dependent serotonin transporter	IC50	=	2000.0	nM	5.7	Inhibition at rat serotonin transporter	16753296
Sodium-dependent serotonin transporter	IC50	=	2000.0	nM	5.7	Inhibition of SERT	22224640
Cytochrome P450 2C19	IC50	=	2500.0	nM	5.6	Inhibition at recombinant human CYP2C19	16753296
Prostaglandin G/H synthase 2	IC50	=	3000.0	nM	5.52	Inhibition of COX2	16753296
Prostaglandin G/H synthase 1	IC50	=	3000.0	nM	5.52	Inhibition of COX1	16753296
Cytochrome P450 2C9	IC50	=	5000.0	nM	5.3	Inhibition at CYP2C9	16753296

PubMed	DOI	Target Context	# Activities
16753296	10.1016/j.bmcl.2006.05.062	Canis familiaris	4
16753296	10.1016/j.bmcl.2006.05.062	Rattus norvegicus	4
-	10.6019/CHEMBL3301361	ADMET	3
16753296	10.1016/j.bmcl.2006.05.062	Prostaglandin D2 receptor 2	2
-	10.6019/CHEMBL3301361	No relevant target	2
16753296	10.1016/j.bmcl.2006.05.062	Hepatocyte	2
16753296	10.1016/j.bmcl.2006.05.062	Plasma	2
22961681	10.1124/dmd.112.047068	Bile salt export pump	1
22224640	10.1021/jm2013997	Aldo-keto reductase family 1 member B1	1
22224640	10.1021/jm2013997	Sodium-dependent serotonin transporter	1
16753296	10.1016/j.bmcl.2006.05.062	No relevant target	1
16753296	10.1016/j.bmcl.2006.05.062	Aldo-keto reductase family 1 member B1	1
16753296	10.1016/j.bmcl.2006.05.062	Sodium-dependent serotonin transporter	1
16753296	10.1016/j.bmcl.2006.05.062	Prostaglandin G/H synthase 1	1
16753296	10.1016/j.bmcl.2006.05.062	Prostaglandin G/H synthase 2	1
16753296	10.1016/j.bmcl.2006.05.062	Cytochrome P450 2C19	1
16753296	10.1016/j.bmcl.2006.05.062	Cytochrome P450 2C9	1
16753296	10.1016/j.bmcl.2006.05.062	Voltage-gated inwardly rectifying potassium channel KCNH2	1
16753296	10.1016/j.bmcl.2006.05.062	Prostaglandin D2 receptor	1

Data from ChEMBL 36 via Core Engine