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Compound Detail

CHEMBL101168

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Nn1nnc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101168
Phase Preclinical
Structure Type MOL
InChI Key JCXKHYLLVKZPKE-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

134.1
MW (Da)
0.15
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H6N4
MW 134.14
Aromatic Rings 2
Heavy Atoms 10
NP-Likeness -1.76

Activity Summary

IC50 11 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 6.35 6.35 450.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.98 4.98 10500.0 1
Cytochrome P450 4Z1
CHEMBL4523375
 IC50 4.92 4.92 12000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.9 4.8833 12589.2 6
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.37 4.37 42900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 450.0 nM 6.35 Inhibition of recombinant human Cytochrome P450 3A4 11714595
Cytochrome P450 2D6 IC50 = 10500.0 nM 4.98 Inhibition of recombinant human Cytochrome P450 2D6 11714595
Cytochrome P450 4Z1 IC50 = 12000.0 nM 4.92 Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced w... 32302132
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Cytochrome P450 2C9 IC50 = 42900.0 nM 4.37 Inhibition of recombinant human Cytochrome P450 2C9 11714595

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
33062174 10.1021/acsmedchemlett.9b00630 Cytochrome P450 1A2 6
33062174 10.1021/acsmedchemlett.9b00630 Cytochrome P450 2C9 6
33062174 10.1021/acsmedchemlett.9b00630 Cytochrome P450 3A4 6
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 4Z1 3
33062174 10.1021/acsmedchemlett.9b00630 Hepatitis B virus 3
33062174 10.1021/acsmedchemlett.9b00630 Hepatocyte 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
33062174 10.1021/acsmedchemlett.9b00630 HepaRG 2
- 10.6019/EOS300033 SARS-CoV-2 1
11714595 10.1016/s0960-894x(01)00614-x Cytochrome P450 2C9 1
35764276 10.1016/j.bmcl.2022.128868 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
22613176 10.1124/dmd.112.045492 Cytochrome P450 2E1 1
17417631 10.1038/nchembio873 Unchecked 1
11714595 10.1016/s0960-894x(01)00614-x Cytochrome P450 3A4 1
11714595 10.1016/s0960-894x(01)00614-x Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine