Compound Detail

CHEMBL3099225

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CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099225
Phase	Preclinical
Structure Type	MOL
InChI Key	KCKWHKILLFYIKF-QMDUSEKHSA-N
Parent Compound	CHEMBL3139011
Active Moiety	CHEMBL3139011

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

1.58

ALogP

HBA

HBD

32.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	EC50	9.1	9.1	0.8	1
D(1A) dopamine receptor CHEMBL2056	EC50	6.92	6.92	120.0	1

Parameter	Value	Units	Species
CL	38.33	mL.min-1.kg-1	Rattus norvegicus
F	5.0	%	Rattus norvegicus
T1/2	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	EC50	=	0.8	nM	9.1	Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed a...	24296012
D(1A) dopamine receptor	EC50	=	120.0	nM	6.92	Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cell...	24296012

PubMed	DOI	Target Context	# Activities
24296012	10.1016/j.bmc.2013.11.012	Rattus norvegicus	4
24296012	10.1016/j.bmc.2013.11.012	D(2) dopamine receptor	2
24296012	10.1016/j.bmc.2013.11.012	D(1A) dopamine receptor	2
24296012	10.1016/j.bmc.2013.11.012	Hepatocyte	1
24296012	10.1016/j.bmc.2013.11.012	Liver microsome	1
24296012	10.1016/j.bmc.2013.11.012	Unchecked	1

Data from ChEMBL 36 via Core Engine