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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75
CHEMBL75
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H28Cl2N4O4

Additional synonyms for CHEMBL75 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl) ...
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Standard InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5- ...
Download InChI
Standard InChI Key XMAYWYJOQHXEEK-OZXSUGGESA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL75

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
531.4 530.1488 4.21 7 69.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 1 8 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.88 4.04 3.93 3 36 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL75. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XMAYWYJOQHXEEK-OZXSUGGESA-N
PubChem SID: 11113916 SID: 11533029 SID: 144204227 SID: 144210587 SID: 26719656 SID: 26752070 SID: 26752071 SID: 50104728 SID: 50104729 SID: 50104730 SID: 50104731 SID: 56422892 SID: 85267857 SID: 90341325
Wikipedia Ketoconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75



ACToR 65277-42-1
Atlas ketoconazole
BindingDB 60666 8610
Brenda 106355 69471 483 106354 11733
ChEBI 48336
ChemicalBook CB9146879
eMolecules 539792 30512844 30100403
EPA CompTox Dashboard DTXSID7029879
IBM Patent System DAA2F16A29E10E491799D52AC0650EE0
LINCS LSM-5430
Mcule MCULE-2726394491
MolPort MolPort-003-848-307
NIH Clinical Collection SAM001246983
Nikkaji J301.871G
PDBe KKK
PubChem 456201
PubChem: Thomson Pharma 14836683 15920168
Selleck Ketoconazole
SureChEMBL SCHEMBL8407
ZINC ZINC000000643138

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