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Compound Detail

CHEMBL2024539

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Cc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2024539
Phase Preclinical
Structure Type MOL
InChI Key MFTCRORBBHCDPE-VULZFCBJSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
1.05
ALogP
3
HBA
3
HBD
94.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O2
MW 350.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.13

Activity Summary

IC50 1 meas. best 6.32
Kd 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.32 6.32 483.0 1
Unchecked
CHEMBL612545
 Kd 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 483.0 nM 6.32 Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplat... 22185476
Unchecked Kd = 8900.0 nM 5.05 Binding affinity to bovine tubulin after 1 hr by spectrofluorometric analysis 22185476

Literature References

PubMed DOI Target Context # Activities
22185476 10.1021/jm2009088 Unchecked 1
22185476 10.1021/jm2009088 HT-29 1

Data from ChEMBL 36 via Core Engine