Compound Detail

CHEMBL311617

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C[n+]1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL311617
Phase	Preclinical
Structure Type	MOL
InChI Key	FMGYKKMPNATWHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

170.2

MW (Da)

2.18

ALogP

HBA

HBD

3.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier family 22 member 1 CHEMBL2073670	Ki	6.1	5.495	800.0	2
Solute carrier family 22 member 2 CHEMBL1770032	Ki	5.75	5.75	1800.0	1
Solute carrier family 22 member 2 CHEMBL1743122	Ki	5.62	5.62	2400.0	1
Solute carrier family 22 member 1 CHEMBL5685	Ki	4.91	4.91	12300.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	4.32	4.32	48000.0	1
Solute carrier family 22 member 3 CHEMBL2073673	Ki	4.27	4.27	54000.0	1

Parameter	Value	Units	Species
Fu	0.49	-	Rattus norvegicus
Vd	157.0	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier family 22 member 1	Ki	=	800.0	nM	6.1	TP_TRANSPORTER: inhibition of TEA uptake (basolateral to cell) in OCT1-expressin...	9808712
Solute carrier family 22 member 2	Ki	=	1800.0	nM	5.75	TP_TRANSPORTER: inhibition of TEA uptake (basolateral to cell) in OCT2-expressin...	9808712
Solute carrier family 22 member 2	Ki	=	2400.0	nM	5.62	TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes	9260930
Solute carrier family 22 member 1	Ki	=	12300.0	nM	4.91	TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells	9655880
Solute carrier family 22 member 1	Ki	=	13000.0	nM	4.89	TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes	7990927
Sodium-dependent serotonin transporter	Ki	=	48000.0	nM	4.32	Inhibition of [3H]5-HT uptake at human SERT C109A mutant transfected in HEK cell...	17064910
Solute carrier family 22 member 3	Ki	=	54000.0	nM	4.27	TP_TRANSPORTER: inhibition of MPP+ uptake in OCT3-expressing HRPE cells	10966924

PubMed	DOI	Target Context	# Activities
21149540	10.1124/dmd.110.035998	Brain	5
9260930	10.1089/dna.1997.16.871	Solute carrier family 22 member 2	4
22190696	10.1124/dmd.111.042036	POU domain, class 2, transcription factor 2	4
10966924	10.1152/ajprenal.2000.279.3.f449	Solute carrier family 22 member 3	4
12538837	10.1124/jpet.102.044404	Solute carrier family 22 member 1	2
10525100	-	Organic cation/carnitine transporter 2	2
10570053	10.1124/mol.56.6.1254	Solute carrier family 22 member 1	2
9830022	10.1074/jbc.273.49.32776	Solute carrier family 22 member 3	2
11160873	10.1124/mol.59.2.358	Organic cation/carnitine transporter 2	2
27346791	10.1016/j.bmcl.2016.06.031	Hepatocyte	2
12538837	10.1124/jpet.102.044404	Solute carrier family 22 member 2	2
2374149	10.1021/jm00170a029	Sodium-dependent dopamine transporter	2
12089365	10.1097/01.asn.0000019413.78751.46	Solute carrier family 22 member 2	2
2374149	10.1021/jm00170a029	Rattus norvegicus	2
12538837	10.1124/jpet.102.044404	Solute carrier family 22 member 3	1
11463829	10.1128/mcb.21.16.5471-5477.2001	Solute carrier family 22 member 1	1
9187257	10.1124/mol.51.6.913	Solute carrier family 22 member 1	1
12176030	10.1016/s0006-291x(02)00926-9	Solute carrier family 22 member 1	1
9618255	10.1006/bbrc.1998.8669	Organic cation/carnitine transporter 2	1
18457386	10.1021/jm7015683	ATP-binding cassette sub-family C member 2	1

Data from ChEMBL 36 via Core Engine