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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231107
CHEMBL1231107
Compound Name CYROMAZINE
ChEMBL Synonyms CYROMAZINE | CGA 72662
Max Phase 0
Trade Names
Molecular Formula C6H10N6

Additional synonyms for CHEMBL1231107 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(N)nc(NC2CC2)n1
Standard InChI InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,( ...
Download InChI
Standard InChI Key LVQDKIWDGQRHTE-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1231107

Molecule Features

CHEMBL1231107 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CYROMAZINE
The Cochrane Collaboration CYROMAZINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1231107. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 1.000
CHEMBL4179 c-Jun N-terminal kinase 2 Homo sapiens 1.000
CHEMBL3759 Histamine H4 receptor Homo sapiens 0.999
CHEMBL5443 Cell division cycle 7-related protein kinase Homo sapiens 0.993
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.986
CHEMBL2595 Protein kinase C nu Homo sapiens 0.950
CHEMBL3778 Interleukin-1 receptor-associated kinase 4 Homo sapiens 0.933
CHEMBL5314 Tyrosine-protein kinase receptor TYRO3 Homo sapiens 0.928
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.918
CHEMBL4468 Histamine H4 receptor Rattus norvegicus 0.883
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.877
CHEMBL5331 Proto-oncogene tyrosine-protein kinase MER Homo sapiens 0.866
CHEMBL4225 Dual specificity protein kinase CLK2 Homo sapiens 0.841
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 0.834
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.805
CHEMBL4525 Serine/threonine-protein kinase 17A Homo sapiens 0.740
CHEMBL2793 Casein kinase I alpha Homo sapiens 0.727
CHEMBL5518 Misshapen-like kinase 1 Homo sapiens 0.715
CHEMBL4708 Serine/threonine-protein kinase MST2 Homo sapiens 0.701
CHEMBL2637 c-Jun N-terminal kinase 3 Homo sapiens 0.684



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 0.999
CHEMBL4179 c-Jun N-terminal kinase 2 Homo sapiens 0.999
CHEMBL3759 Histamine H4 receptor Homo sapiens 0.999
CHEMBL5443 Cell division cycle 7-related protein kinase Homo sapiens 0.994
CHEMBL5314 Tyrosine-protein kinase receptor TYRO3 Homo sapiens 0.988
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.973
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.967
CHEMBL5331 Proto-oncogene tyrosine-protein kinase MER Homo sapiens 0.960
CHEMBL4468 Histamine H4 receptor Rattus norvegicus 0.935
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.920
CHEMBL3778 Interleukin-1 receptor-associated kinase 4 Homo sapiens 0.914
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.892
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 0.847
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.762
CHEMBL2595 Protein kinase C nu Homo sapiens 0.727
CHEMBL4561 Neuropeptide Y receptor type 5 Homo sapiens 0.707
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.706
CHEMBL2637 c-Jun N-terminal kinase 3 Homo sapiens 0.703
CHEMBL4708 Serine/threonine-protein kinase MST2 Homo sapiens 0.702
CHEMBL4482 Serine/threonine-protein kinase PAK 4 Homo sapiens 0.672

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
166.2 166.0967 0.31 2 102.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.44 -.04 -.05 1 12 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL1231107. To view alerts please click here.

Compound Cross References

IRAC C - GROWTH REGULATION
C17 - MOULTING DISRUPTOR, DIPTERAN
C1717A - CYROMAZINE
C1717A1 - CYROMAZINE
ChemSpider ChemSpider:LVQDKIWDGQRHTE-UHFFFAOYSA-N
PubChem SID: 144209044 SID: 144211101 SID: 170466498 SID: 26757209
Wikipedia Cyromazine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231107



ACToR 66215-27-8
ChEBI 30260
eMolecules 509689
EPA CompTox Dashboard DTXSID6023999
FDA SRS CA49Y29RA9
Human Metabolome Database HMDB29862
IBM Patent System 0C20C316AA5BD1A7DF792539D3B3FC51
KEGG Ligand C14147
Metabolights MTBLC30260
MolPort MolPort-003-933-360
Nikkaji J18.757G
PDBe AX3
PubChem 47866
PubChem: Thomson Pharma 15041754
Selleck cyromazine
SureChEMBL SCHEMBL27231
ZINC ZINC000000001239

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LVQDKIWDGQRHTE-UHFFFAOYSA-N spacer
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