Compound Detail

CHEMBL1230845

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C[C@@H](N)Cc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1230845
Phase	Preclinical
Structure Type	MOL
InChI Key	GIKNHHRFLCDOEU-SSDOTTSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

151.2

MW (Da)

1.28

ALogP

HBA

HBD

46.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trace amine-associated receptor 1 CHEMBL3833	EC50	7.22	7.22	60.0	1
Trace amine-associated receptor 1 CHEMBL1926495	EC50	6.37	6.37	424.0	1
Trace amine-associated receptor 1 CHEMBL5857	EC50	5.5	5.5	3160.0	1
Trace amine-associated receptor 1 CHEMBL4908	EC50	5.25	5.25	5650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trace amine-associated receptor 1	EC50	=	60.0	nM	7.22	Activation of rat TAAR1 expressed in HEK293 cells assessed as accumulation of [3...	22037049
Trace amine-associated receptor 1	EC50	=	424.0	nM	6.37	Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq p...	22037049
Trace amine-associated receptor 1	EC50	=	3160.0	nM	5.5	Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cel...	22037049
Trace amine-associated receptor 1	EC50	=	5650.0	nM	5.25	Activation of mouse TAAR1 expressed in human HEK293 cells assessed as accumulati...	22037049

PubMed	DOI	Target Context	# Activities
22037049	10.1016/j.bmc.2011.10.007	Trace amine-associated receptor 1	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
22037049	10.1016/j.bmc.2011.10.007	Unchecked	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine