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Compound Detail

CHEMBL2333603

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CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333603
Phase Preclinical
Structure Type MOL
InChI Key KCEWOOVCWCPFCY-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.45
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O2
MW 351.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.44

Activity Summary

IC50 13 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.3 7.2133 50.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.15 7.15 71.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 6.55 6.55 284.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.31 6.31 493.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.24 6.24 578.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.34 5.13 4610.0 5
DU-145
CHEMBL613508
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 50.0 nM 7.3 Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed... 23253074
Ephrin type-B receptor 4 IC50 = 56.0 nM 7.25 Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-... 23253074
Proto-oncogene tyrosine-protein kinase Src IC50 = 71.0 nM 7.15 Inhibition of Src (unknown origin) using [gamma-33P]ATP after 30 mins by radiome... 23253074
Ephrin type-B receptor 4 IC50 = 82.0 nM 7.09 Inhibition of EphB4 (unknown origin) transfected in CHO cells using [gamma-33P]A... 23253074
Tyrosine-protein kinase Yes IC50 = 284.0 nM 6.55 Inhibition of Yes1 (unknown origin) using [gamma-33P]ATP after 30 mins by radiom... 23253074
Tyrosine-protein kinase Lck IC50 = 493.0 nM 6.31 Inhibition of Lck (unknown origin) using [gamma-33P]ATP after 30 mins by radiome... 23253074
Tyrosine-protein kinase ABL1 IC50 = 578.0 nM 6.24 Inhibition of Abl (unknown origin) using [gamma-33P]ATP after 30 mins by radiome... 23253074
NON-PROTEIN TARGET IC50 = 4610.0 nM 5.34 Cytotoxicity against human CXF 1103L cells after 4 days by propidium iodide stai... 23253074
NON-PROTEIN TARGET IC50 = 5450.0 nM 5.26 Cytotoxicity against human LXFA 983L cells after 4 days by propidium iodide stai... 23253074
NON-PROTEIN TARGET IC50 = 7600.0 nM 5.12 Cytotoxicity against human RXF 393NL cells after 4 days by propidium iodide stai... 23253074
NON-PROTEIN TARGET IC50 = 8100.0 nM 5.09 Cytotoxicity against human PAXF 1657L cells after 4 days by propidium iodide sta... 23253074
DU-145 IC50 = 11200.0 nM 4.95 Cytotoxicity against human PRXF DU145 cells after 4 days by propidium iodide sta... 23253074
NON-PROTEIN TARGET IC50 = 14600.0 nM 4.84 Cytotoxicity against human GXF251L cells after 4 days by propidium iodide staini... 23253074

Literature References

PubMed DOI Target Context # Activities
26907157 10.1016/j.ejmech.2016.01.057 ADMET 5
23253074 10.1021/jm301187e Caco-2 5
23253074 10.1021/jm301187e NON-PROTEIN TARGET 5
23253074 10.1021/jm301187e Ephrin type-B receptor 4 4
23253074 10.1021/jm301187e Tyrosine-protein kinase ABL1 2
23253074 10.1021/jm301187e Proto-oncogene tyrosine-protein kinase Src 2
23253074 10.1021/jm301187e Tyrosine-protein kinase Lck 2
23253074 10.1021/jm301187e Tyrosine-protein kinase Yes 2
23253074 10.1021/jm301187e Tyrosine-protein kinase BTK 1
23253074 10.1021/jm301187e Ephrin type-A receptor 2 1
23253074 10.1021/jm301187e Ephrin type-A receptor 4 1
23253074 10.1021/jm301187e Tyrosine-protein kinase CSK 1
23253074 10.1021/jm301187e Ephrin type-B receptor 1 1
23253074 10.1021/jm301187e Ephrin type-B receptor 2 1
23253074 10.1021/jm301187e Receptor-interacting serine/threonine-protein kinase 2 1
23253074 10.1021/jm301187e Dual specificity mitogen-activated protein kinase kinase 1 1
23253074 10.1021/jm301187e Ephrin type-B receptor 3 1
23253074 10.1021/jm301187e DU-145 1

Data from ChEMBL 36 via Core Engine