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Compound Detail

CHEMBL4573850

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C=C(c1ccnc(C)c1)c1ccc2c(ccn2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573850
Phase Preclinical
Structure Type MOL
InChI Key LDLCLBUSALMBQR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
3.94
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2
MW 248.33
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.07 8.07 8.5 1
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 8.5 nM 8.07 Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay 30525602
Unchecked IC50 = 5300.0 nM 5.28 Inhibition of sheep brain tubulin polymerization by DAPI-fluorescence based fluo... 30525602

Literature References

PubMed DOI Target Context # Activities
30525602 10.1021/acs.jmedchem.8b01386 Unchecked 1
30525602 10.1021/acs.jmedchem.8b01386 HCT-116 1

Data from ChEMBL 36 via Core Engine