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Compound Detail

CHEMBL4070771

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CC(C)/N=C1\c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070771
Phase Preclinical
Structure Type MOL
InChI Key FXIVAQNXSCTASP-HMMYKYKNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
1.76
ALogP
5
HBA
3
HBD
123.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H17ClN6O
MW 332.80
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC44
CHEMBL4296385
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC44 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HCC44 cells 28055208

Literature References

PubMed DOI Target Context # Activities
28055208 10.1021/acs.jnatprod.6b00773 HCC44 1

Data from ChEMBL 36 via Core Engine