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Compound Detail

CHEMBL2333602

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CCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333602
Phase Preclinical
Structure Type MOL
InChI Key XZIADLYCTOCKRV-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.99
ALogP
7
HBA
2
HBD
105.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N7O2
MW 467.53
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -1.42

Activity Summary

IC50 13 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.85 7.1833 14.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.34 7.34 46.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 6.79 6.79 160.4 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.69 6.69 203.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.58 6.58 264.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.73 5.354 1880.0 5
DU-145
CHEMBL613508
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 14.0 nM 7.85 Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-... 23253074
Proto-oncogene tyrosine-protein kinase Src IC50 = 46.0 nM 7.34 Inhibition of Src (unknown origin) using [gamma-33P]ATP after 30 mins by radiome... 23253074
Ephrin type-B receptor 4 IC50 = 133.0 nM 6.88 Inhibition of EphB4 (unknown origin) transfected in CHO cells using [gamma-33P]A... 23253074
Ephrin type-B receptor 4 IC50 = 150.0 nM 6.82 Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed... 23253074
Tyrosine-protein kinase Yes IC50 = 160.4 nM 6.79 Inhibition of Yes1 (unknown origin) using [gamma-33P]ATP after 30 mins by radiom... 23253074
Tyrosine-protein kinase ABL1 IC50 = 203.0 nM 6.69 Inhibition of Abl (unknown origin) using [gamma-33P]ATP after 30 mins by radiome... 23253074
Tyrosine-protein kinase Lck IC50 = 264.0 nM 6.58 Inhibition of Lck (unknown origin) using [gamma-33P]ATP after 30 mins by radiome... 23253074
NON-PROTEIN TARGET IC50 = 1880.0 nM 5.73 Cytotoxicity against human CXF 1103L cells after 4 days by propidium iodide stai... 23253074
NON-PROTEIN TARGET IC50 = 2630.0 nM 5.58 Cytotoxicity against human RXF 393NL cells after 4 days by propidium iodide stai... 23253074
DU-145 IC50 = 3800.0 nM 5.42 Cytotoxicity against human PRXF DU145 cells after 4 days by propidium iodide sta... 23253074
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Cytotoxicity against human PAXF 1657L cells after 4 days by propidium iodide sta... 23253074
NON-PROTEIN TARGET IC50 = 6900.0 nM 5.16 Cytotoxicity against human LXFA 983L cells after 4 days by propidium iodide stai... 23253074
NON-PROTEIN TARGET IC50 = 12500.0 nM 4.9 Cytotoxicity against human GXF251L cells after 4 days by propidium iodide staini... 23253074

Literature References

PubMed DOI Target Context # Activities
23253074 10.1021/jm301187e NON-PROTEIN TARGET 5
23253074 10.1021/jm301187e Caco-2 5
23253074 10.1021/jm301187e Ephrin type-B receptor 4 3
23253074 10.1021/jm301187e DU-145 1
23253074 10.1021/jm301187e Tyrosine-protein kinase Yes 1
23253074 10.1021/jm301187e Tyrosine-protein kinase Lck 1
23253074 10.1021/jm301187e Proto-oncogene tyrosine-protein kinase Src 1
23253074 10.1021/jm301187e Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine