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Compound Detail

CHEMBL1186087

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Brc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1186087
Phase Preclinical
Structure Type MOL
InChI Key ANNCFHWMSRTKBZ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

310.2
MW (Da)
1.46
ALogP
3
HBA
0
HBD
9.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18BrN4+
MW 310.22
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.46

Activity Summary

IC50 9 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.92 4.92 11930.0 1
RPMI-8226
CHEMBL614882
 IC50 4.92 4.92 12000.0 1
KG-1a
CHEMBL4296453
 IC50 4.82 4.82 15200.0 1
NCI-H929
CHEMBL4296391
 IC50 4.79 4.79 16200.0 1
PBMC
CHEMBL613107
 IC50 4.79 4.79 16400.0 1
SK-UT-1
CHEMBL2366316
 IC50 4.59 4.59 25500.0 1
MCF7
CHEMBL387
 IC50 4.59 4.59 25900.0 1
Unchecked
CHEMBL612545
 IC50 4.45 4.45 35600.0 1
WI-38
CHEMBL614391
 IC50 4.25 4.25 56300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 11930.0 nM 4.92 Cytotoxicity against human HL60 cells assessed as reduction in cell viability in... -
RPMI-8226 IC50 = 12000.0 nM 4.92 Cytotoxicity against human RPMI8226 cells assessed as reduction in cell viabilit... -
KG-1a IC50 = 15200.0 nM 4.82 Cytotoxicity against human KG1a cells assessed as reduction in cell viability in... -
PBMC IC50 = 16400.0 nM 4.79 Cytotoxicity against human PBMC cells assessed as reduction in cell viability in... -
NCI-H929 IC50 = 16200.0 nM 4.79 Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... -
SK-UT-1 IC50 = 25500.0 nM 4.59 Cytotoxicity against human SK-UT-1 cells assessed as reduction in cell viability... -
MCF7 IC50 = 25900.0 nM 4.59 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... -
Unchecked IC50 = 35600.0 nM 4.45 Cytotoxicity against human Flow 2000 cells assessed as reduction in cell viabili... -
WI-38 IC50 = 56300.0 nM 4.25 Cytotoxicity against human WI38 cells assessed as reduction in cell viability in... -

Data from ChEMBL 36 via Core Engine