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Compound Detail

CHEMBL2333597

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CCCCn1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333597
Phase Preclinical
Structure Type MOL
InChI Key BTQRVKVBNPVBAC-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

371.8
MW (Da)
2.80
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.60
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 C18H18ClN5O2
MW 371.83
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

IC50 8 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.74 6.655 182.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.94 5.462 1140.0 5
DU-145
CHEMBL613508
 IC50 5.5 5.5 3180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 182.0 nM 6.74 Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-... 23253074
Ephrin type-B receptor 4 IC50 = 270.0 nM 6.57 Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed... 23253074
NON-PROTEIN TARGET IC50 = 1140.0 nM 5.94 Cytotoxicity against human CXF 1103L cells after 4 days by propidium iodide stai... 23253074
NON-PROTEIN TARGET IC50 = 1620.0 nM 5.79 Cytotoxicity against human LXFA 983L cells after 4 days by propidium iodide stai... 23253074
NON-PROTEIN TARGET IC50 = 2930.0 nM 5.53 Cytotoxicity against human RXF 393NL cells after 4 days by propidium iodide stai... 23253074
DU-145 IC50 = 3180.0 nM 5.5 Cytotoxicity against human PRXF DU145 cells after 4 days by propidium iodide sta... 23253074
NON-PROTEIN TARGET IC50 = 4940.0 nM 5.31 Cytotoxicity against human PAXF 1657L cells after 4 days by propidium iodide sta... 23253074
NON-PROTEIN TARGET IC50 = 18200.0 nM 4.74 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 Ephrin type-B receptor 4 3
23253074 10.1021/jm301187e DU-145 1

Data from ChEMBL 36 via Core Engine