Compound Detail

CHEMBL4218826

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Cl.O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218826
Phase	Preclinical
Structure Type	MOL
InChI Key	JBIYFAVZTBQJSB-CVDVRWGVSA-N
Parent Compound	CHEMBL4300415
Active Moiety	CHEMBL4300415

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.4

MW (Da)

5.36

ALogP

HBA

HBD

49.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 5 CHEMBL2274	EC50	7.9	7.9	12.6	1

Parameter	Value	Units	Species
CL	0.76	uL/min	Homo sapiens
F	73.0	%	Rattus norvegicus
T1/2	30.33	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 5	EC50	=	12.59	nM	7.9	Agonist activity at human S1P5 receptor expressed in CHO cells assessed as incre...	29254642

PubMed	DOI	Target Context	# Activities
29254642	10.1016/j.bmcl.2017.12.018	ADMET	2
29254642	10.1016/j.bmcl.2017.12.018	Unchecked	2
29254642	10.1016/j.bmcl.2017.12.018	Rattus norvegicus	2
29254642	10.1016/j.bmcl.2017.12.018	Sphingosine 1-phosphate receptor 3	1
29254642	10.1016/j.bmcl.2017.12.018	Sphingosine 1-phosphate receptor 1	1
29254642	10.1016/j.bmcl.2017.12.018	Sphingosine 1-phosphate receptor 5	1
29254642	10.1016/j.bmcl.2017.12.018	No relevant target	1

Data from ChEMBL 36 via Core Engine