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Compound Detail

CHEMBL4516996

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C=C(c1ccnc(-c2ccccc2)c1)c1ccc2c(ccn2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516996
Phase Preclinical
Structure Type MOL
InChI Key MVTDMEUMTBZELT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
5.30
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2
MW 310.40
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.62 7.62 24.1 1
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 24.1 nM 7.62 Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay 30525602
Unchecked IC50 = 19500.0 nM 4.71 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