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Compound Detail

CHEMBL592105

METHYLROSANILINE
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CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL592105
Name METHYLROSANILINE
Phase Preclinical
Structure Type MOL
InChI Key QFVDKARCPMTZCS-UHFFFAOYSA-N

Known Names

Crystal violet cation Gentian violet cation Methylrosaniline Methylrosanilinium MMV665941 SJ000140980 Solvent violet 9
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
7
Known Names

Molecular Properties

389.5
MW (Da)
4.17
ALogP
4
HBA
1
HBD
29.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C25H31N3O
MW 389.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.34

ATC Classification

D01AE02
methylrosaniline
Level 1: DERMATOLOGICALS
Level 2: ANTIFUNGALS FOR DERMATOLOGICAL USE
G01AX09
methylrosaniline
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS

Activity Summary

IC50 11 meas. best 7.46
EC50 2 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexose transporter 1
CHEMBL4697
 IC50 7.46 7.46 35.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 7.42 7.42 38.0 1
Unchecked
CHEMBL612545
 IC50 7.41 7.41 38.9 1
Glucose transporter
CHEMBL3431938
 IC50 7.36 7.36 44.0 1
Plasmodium falciparum
CHEMBL364
 IC50 7.33 6.63 47.3 5
Plasmodium falciparum
CHEMBL364
 EC50 6.59 6.445 255.0 2
MRC5
CHEMBL614181
 IC50 6.45 6.45 353.6 1
Plasmodium berghei
CHEMBL612653
 IC50 6.0 6.0 991.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexose transporter 1 IC50 = 35.0 nM 7.46 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 38.0 nM 7.42 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 38.9 nM 7.41 MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... -
Glucose transporter IC50 = 44.0 nM 7.36 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Plasmodium falciparum IC50 = 47.33 nM 7.33 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Plasmodium falciparum IC50 = 157.88 nM 6.8 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Plasmodium falciparum IC50 = 217.6 nM 6.66 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 255.0 nM 6.59 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
MRC5 IC50 = 353.55 nM 6.45 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Plasmodium falciparum IC50 = 445.5 nM 6.35 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Plasmodium falciparum EC50 = 500.0 nM 6.3 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 977.3 nM 6.01 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Plasmodium berghei IC50 = 991.4 nM 6.0 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301451 Plasmodium falciparum 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3137361 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine