Compound Detail

CHEMBL1197556

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CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1197556
Phase	Preclinical
Structure Type	MOL
InChI Key	AGJZCWVTGOVGBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

327.4

MW (Da)

5.04

ALogP

HBA

HBD

7.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C23H23N2+
MW	327.45
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.37

Activity Summary

IC50 5 meas. best 7.05

Ki 5 meas. best 7.0

EC50 4 meas. best 7.18

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.18	6.5925	65.8	4
Solute carrier family 22 member 3 CHEMBL2073673	IC50	7.05	7.05	90.0	1
Solute carrier family 22 member 2 CHEMBL1743122	Ki	7.0	7.0	100.0	1
Solute carrier family 22 member 1 CHEMBL2073670	Ki	6.44	6.37	360.0	2
Solute carrier family 22 member 1 CHEMBL5685	IC50	6.01	6.01	980.0	1
Solute carrier family 22 member 2 CHEMBL1743122	IC50	5.95	5.95	1130.0	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	5.57	5.57	2700.0	1
Solute carrier family 22 member 1 CHEMBL5685	Ki	5.56	5.46	2730.0	2
Solute carrier family 22 member 2 CHEMBL1770032	IC50	4.86	4.86	13800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	65.8	nM	7.18	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Solute carrier family 22 member 3	IC50	=	90.0	nM	7.05	TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT3-expressing HEK...	12110607
Solute carrier family 22 member 2	Ki	=	100.0	nM	7.0	TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes	9260930
Plasmodium falciparum	EC50	=	188.7	nM	6.72	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Solute carrier family 22 member 1	Ki	=	360.0	nM	6.44	TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes	7990927
Solute carrier family 22 member 1	Ki	=	500.0	nM	6.3	TP_TRANSPORTER: inhibition of MPP+ uptake in OCT1-expressing HEK293 cells	8878062
Plasmodium falciparum	EC50	=	544.0	nM	6.26	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	EC50	=	618.0	nM	6.21	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Solute carrier family 22 member 1	IC50	=	980.0	nM	6.01	TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT1-expressing HEK...	12110607
Solute carrier family 22 member 2	IC50	=	1130.0	nM	5.95	TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT2-expressing HEK...	12110607
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	2700.0	nM	5.57	Inhibition of human recombinant NQO2	21074425
Solute carrier family 22 member 1	Ki	=	2730.0	nM	5.56	TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells	9655880
Solute carrier family 22 member 1	Ki	=	4400.0	nM	5.36	TP_TRANSPORTER: inhibition of MPP+ uptake in Xenopus laevis oocytes	9187257
Solute carrier family 22 member 2	IC50	=	13800.0	nM	4.86	TP_TRANSPORTER: inhibition of TEA uptake (TEA: 100 uM) in Xenopus laevis oocytes	10082798

Literature References

PubMed	DOI	Target Context	# Activities
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	4
18579783	10.1073/pnas.0802982105	Unchecked	2
18579783	10.1073/pnas.0802982105	Huh-7	2
21074425	10.1016/j.bmcl.2010.10.070	Ribosyldihydronicotinamide dehydrogenase [quinone]	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
12110607	10.1038/sj.bjp.0704785	Solute carrier family 22 member 3	1
12110607	10.1038/sj.bjp.0704785	Solute carrier family 22 member 1	1
12110607	10.1038/sj.bjp.0704785	Solute carrier family 22 member 2	1
10082798	10.1016/s0005-2736(99)00005-x	Solute carrier family 22 member 2	1
9260930	10.1089/dna.1997.16.871	Solute carrier family 22 member 2	1
7990927	10.1038/372549a0	Solute carrier family 22 member 1	1
8878062	10.1007/bf00171063	Solute carrier family 22 member 1	1
9655880	-	Solute carrier family 22 member 1	1
9187257	10.1124/mol.51.6.913	Solute carrier family 22 member 1	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine