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Compound Detail

CHEMBL2022204

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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccc(Cl)o2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2022204
Phase Preclinical
Structure Type MOL
InChI Key XUZPAIGKFQVJIC-IODUZNRKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.8
MW (Da)
0.99
ALogP
4
HBA
3
HBD
107.5
PSA (Ų)
0.63
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 C17H17ClN4O3
MW 360.80
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.42 7.42 38.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 38.2 nM 7.42 Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplat... 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