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Compound Detail

CHEMBL1499792

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CCCCCCCCCCCCCCCC[n+]1ccc(C=NO)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1499792
Phase Preclinical
Structure Type MOL
InChI Key UKPYGEOSAGCJSC-UHFFFAOYSA-N
Parent Compound CHEMBL1622219
Active Moiety CHEMBL1622219
3
Targets
18
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.6
MW (Da)
6.26
ALogP
2
HBA
1
HBD
36.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H39BrN2O
MW 427.47
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.12

Activity Summary

IC50 13 meas. best 5.8
EC50 5 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.96 6.572 11.0 5
Unchecked
CHEMBL612545
 IC50 5.8 4.63 1570.0 11
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.51 5.51 3100.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 11.0 nM 7.96 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
Unchecked EC50 = 300.0 nM 6.52 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 370.0 nM 6.43 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 884.0 nM 6.05 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 1263.0 nM 5.9 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 1570.0 nM 5.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
DNA damage-inducible transcript 3 protein IC50 = 3100.0 nM 5.51 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked IC50 = 13000.0 nM 4.89 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 20700.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 26160.0 nM 4.58 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 28680.0 nM 4.54 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Apoptotic protease-activating factor 1 IC50 = 29300.0 nM 4.53 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 30600.0 nM 4.51 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 32960.0 nM 4.48 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 34202.0 nM 4.47 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 36930.0 nM 4.43 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 42100.0 nM 4.38 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 67700.0 nM 4.17 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Literature References

PubMed DOI Target Context # Activities
36116235 10.1016/j.ejmech.2022.114765 Staphylococcus aureus 2

Data from ChEMBL 36 via Core Engine