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Compound Detail

CHEMBL2024100

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CC(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2024100
Phase Preclinical
Structure Type MOL
InChI Key JQIBVDVROLTGJK-SFGFDRCGSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
0.57
ALogP
3
HBA
3
HBD
94.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O2
MW 322.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.12

Activity Summary

IC50 1 meas. best 7.81
Kd 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.81 7.81 15.5 1
Unchecked
CHEMBL612545
 Kd 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 15.5 nM 7.81 Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplat... 22185476
Unchecked Kd = 1100.0 nM 5.96 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