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Compound Detail

CHEMBL1208858

CALMIDAZOLIUM CHLORIDE
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Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1208858
Name CALMIDAZOLIUM CHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key YGEIMSMISRCBFF-UHFFFAOYSA-M
Parent Compound CHEMBL1229168
Active Moiety CHEMBL1229168
10
Targets
28
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

652.3
MW (Da)
10.29
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H23Cl7N2O
MW 687.71
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.37

Activity Summary

IC50 27 meas. best 6.3
EC50 1 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
CHEMBL4693
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 6.3 5.2633 500.0 6
Unchecked
CHEMBL612545
 EC50 5.84 5.84 1450.0 1
HEK293
CHEMBL614818
 IC50 5.7 5.7 2011.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.4 5.2 3981.1 7
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.25 5.105 5598.0 2
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.21 5.21 6230.0 1
Transcriptional activator protein LuxR
CHEMBL5351
 IC50 5.16 5.16 7000.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.15 4.9633 7020.0 6
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.9 4.9 12700.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.84 4.84 14600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 IC50 = 500.0 nM 6.3 Inhibition of rabbit skeletal muscle microsomes SERCA1a incubated for 10 mins by... 32030976
Unchecked IC50 = 500.0 nM 6.3 Inhibition of porcine cerebellar microsomes SERCA2b incubated for 10 mins by enz... 32030976
Unchecked EC50 = 1450.0 nM 5.84 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
HEK293 IC50 = 2011.0 nM 5.7 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Unchecked IC50 = 4900.0 nM 5.31 Inhibition of Mycobacterium tuberculosis PptT expressed in Escherichia coli incu... 35044775
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Ubiquitin-conjugating enzyme E2 N IC50 = 5598.0 nM 5.25 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Bcl-2-related protein A1 IC50 = 6230.0 nM 5.21 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Transcriptional activator protein LuxR IC50 = 7000.0 nM 5.16 Inhibition of LuxR-dependent quorum sensing in Vibrio fischeri assessed as reduc... 20615699
Unchecked IC50 = 7140.0 nM 5.15 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Mycolicibacterium smegmatis IC50 = 7020.0 nM 5.15 Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... 19786608
Mycolicibacterium smegmatis IC50 = 7020.0 nM 5.15 Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... 19786608
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 9700.0 nM 5.01 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 10550.0 nM 4.98 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Ubiquitin-conjugating enzyme E2 N IC50 = 10865.0 nM 4.96 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -

Literature References

PubMed DOI Target Context # Activities
19786608 10.1128/aac.00803-09 Mycolicibacterium smegmatis 12
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
20615699 10.1016/j.bmcl.2010.06.081 Transcriptional activator protein LuxR 2
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 2
17417631 10.1038/nchembio873 Unchecked 1
24332655 10.1016/j.bmc.2013.11.049 Unchecked 1
32030976 10.1021/acs.jmedchem.9b01509 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 1
32030976 10.1021/acs.jmedchem.9b01509 Unchecked 1
35044775 10.1021/acs.jmedchem.1c01565 Unchecked 1

Data from ChEMBL 36 via Core Engine