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Compound Detail

CHEMBL3493915

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Cc1ccc(C(=O)Nc2cc(C(C)C)n[nH]2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3493915
Phase Preclinical
Structure Type MOL
InChI Key PCDNVIYXESRIQF-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.49
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.87
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 C13H16N4O
MW 244.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.06

Activity Summary

IC50 8 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AMP-activated protein kinase, AMPK
CHEMBL2096907
 IC50 5.67 5.2033 2123.6 6
Unchecked
CHEMBL612545
 IC50 4.92 4.765 11967.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AMP-activated protein kinase, AMPK IC50 = 2123.56 nM 5.67 AMP-dependent Kinase enzyme assay. An in vitro enzyme assay that detects ADP tur... -
AMP-activated protein kinase, AMPK IC50 = 3515.2 nM 5.45 AMP-dependent Kinase enzyme assay. An in vitro enzyme assay that detects ADP tur... -
AMP-activated protein kinase, AMPK IC50 = 5680.1 nM 5.25 AMP-dependent Kinase enzyme assay. An in vitro enzyme assay that detects ADP tur... -
AMP-activated protein kinase, AMPK IC50 = 6882.52 nM 5.16 AMP-dependent Kinase enzyme assay. An in vitro enzyme assay that detects ADP tur... -
AMP-activated protein kinase, AMPK IC50 = 11192.47 nM 4.95 AMP-dependent Kinase enzyme assay. An in vitro enzyme assay that detects ADP tur... -
Unchecked IC50 = 11966.97 nM 4.92 To identify inhibition of the IFN signalling (Jak-Stat) pathway via expression o... -
AMP-activated protein kinase, AMPK IC50 = 18188.05 nM 4.74 AMP-dependent Kinase enzyme assay. An in vitro enzyme assay that detects ADP tur... -
Unchecked IC50 = 24748.66 nM 4.61 To identify inhibition of the IFN signalling (Jak-Stat) pathway via expression o... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3988442 AMP-activated protein kinase, AMPK 7
- 10.6019/CHEMBL3988442 Unchecked 7
- 10.6019/CHEMBL3988442 Plasmodium falciparum 4
- 10.6019/CHEMBL3988442 Histidine--tRNA ligase 2
- 10.6019/CHEMBL3988442 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3988442 Tyrosyl-tRNA synthetase, putative 2
32078764 10.1021/acsinfecdis.9b00482 Plasmodium falciparum 2
32078764 10.1021/acsinfecdis.9b00482 Plasmodium berghei 2
- 10.6019/CHEMBL3988442 Lysine--tRNA ligase 1
- 10.6019/CHEMBL3988442 Coenzyme A biosynthesis bifunctional protein CoaBC 1
- 10.6019/CHEMBL3988442 Proteasome subunit beta 1
- 10.6019/CHEMBL3507680 Unchecked 1
- 10.6019/CHEMBL3988442 Leishmania donovani 1
- 10.6019/CHEMBL3988442 Aspartate--tRNA(Asp/Asn) ligase 1
- 10.6019/CHEMBL3988442 Tryptophan--tRNA ligase 1
- 10.6019/CHEMBL3988442 Wolbachia pipientis 1
- 10.6019/CHEMBL3988442 Protein translocase subunit SecA 1
32078764 10.1021/acsinfecdis.9b00482 HepG2 1
- 10.6019/CHEMBL3988442 Sialic acid-binding Ig-like lectin 9 1
- 10.6019/CHEMBL3988442 ClpP1P2 1

Data from ChEMBL 36 via Core Engine