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Compound Detail

CHEMBL2022197

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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc3cccnc23)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2022197
Phase Preclinical
Structure Type MOL
InChI Key WLYQRORIQWOCDD-APGQMXJTSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
1.29
ALogP
4
HBA
3
HBD
107.3
PSA (Ų)
0.48
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 C22H21N5O2
MW 387.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 6.85
Kd 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.85 6.85 140.0 1
Unchecked
CHEMBL612545
 Kd 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 140.0 nM 6.85 Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplat... 22185476
Unchecked Kd = 4500.0 nM 5.35 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