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Compound Detail

CHEMBL1304342

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Cc1cc(NNC(=O)Nc2cccc(Cl)c2)nc2c1c(C)nn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1304342
Phase Preclinical
Structure Type MOL
InChI Key SWTNQTGSOCFDMA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
3.39
ALogP
5
HBA
3
HBD
83.9
PSA (Ų)
0.64
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 C16H17ClN6O
MW 344.81
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.36

Activity Summary

IC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.33 6.33 470.0 1
Jurkat
CHEMBL397
 IC50 4.33 4.33 46200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 470.0 nM 6.33 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Jurkat IC50 = 46200.0 nM 4.33 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine