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Compound Detail

CHEMBL5402275

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OC(CN1CCN(CCn2ccc3cc(Br)ccc32)CC1)(Cn1cncn1)c1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402275
Phase Preclinical
Structure Type MOL
InChI Key MPJDYOVQYFIADA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

545.4
MW (Da)
3.48
ALogP
7
HBA
1
HBD
62.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27BrF2N6O
MW 545.43
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.36

Activity Summary

IC50 4 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
16HBE14o-
CHEMBL4296395
 IC50 4.86 4.86 13970.0 1
L02
CHEMBL4296457
 IC50 4.86 4.86 13970.0 1
HUVEC
CHEMBL613979
 IC50 4.86 4.86 13970.0 1
MCF-10A
CHEMBL614321
 IC50 4.86 4.86 13970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 13970.0 nM 4.86 Cytotoxicity against human HUVEC cells assessed as cell viability measured after... 37218609
MCF-10A IC50 = 13970.0 nM 4.86 Cytotoxicity against human MCF-10A cells assessed as cell viability measured aft... 37218609
16HBE14o- IC50 = 13970.0 nM 4.86 Cytotoxicity against human 16HBE14o- cells assessed as cell viability measured a... 37218609
L02 IC50 = 13970.0 nM 4.86 Cytotoxicity against human L02 cells assessed as cell viability measured after 4... 37218609

Literature References

PubMed DOI Target Context # Activities
37218609 10.1021/acs.jmedchem.3c00266 Candida albicans 10
37218609 10.1021/acs.jmedchem.3c00266 Meyerozyma guilliermondii 1
37218609 10.1021/acs.jmedchem.3c00266 Candida parapsilosis 1
37218609 10.1021/acs.jmedchem.3c00266 Candida tropicalis 1
37218609 10.1021/acs.jmedchem.3c00266 Nakaseomyces glabratus 1
37218609 10.1021/acs.jmedchem.3c00266 Cryptococcus neoformans 1
37218609 10.1021/acs.jmedchem.3c00266 Aspergillus fumigatus 1
37218609 10.1021/acs.jmedchem.3c00266 HUVEC 1
37218609 10.1021/acs.jmedchem.3c00266 MCF-10A 1
37218609 10.1021/acs.jmedchem.3c00266 16HBE14o- 1
37218609 10.1021/acs.jmedchem.3c00266 L02 1
37218609 10.1021/acs.jmedchem.3c00266 Erythrocyte 1

Data from ChEMBL 36 via Core Engine