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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104408
CHEMBL2104408
Compound Name BOLAZINE
ChEMBL Synonyms BOLAZINE
Max Phase 0
Trade Names
Molecular Formula C40H64N2O2

Additional synonyms for CHEMBL2104408 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)C ...
Download SMILES
Standard InChI InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-13-35(43)3 ...
Download InChI
Standard InChI Key BQDZMZRUXNFTQT-KSJDNICASA-N

Alternate Forms of Compound in ChEMBL


CHEMBL2104408

Molecule Features

CHEMBL2104408 compound icon
Drug Type:Natural Product Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BOLAZINE
The Cochrane Collaboration BOLAZINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104408. 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
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.998
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.995
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.995
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.994
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.989
CHEMBL242 Estrogen receptor beta Homo sapiens 0.845



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL4780 Acetylcholinesterase Torpedo californica 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL3996 Oxytocin receptor Rattus norvegicus 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.999
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.999
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.999
CHEMBL5845 Glycine receptor subunit alpha-1 Homo sapiens 0.997

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
605 604.4968 7.85 1 65.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 2 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.91 5.82 3.5 3.49 0 44 0.3

Structural Alerts

There are 3 structural alerts for CHEMBL2104408. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BQDZMZRUXNFTQT-KSJDNICASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104408



FDA SRS 508ISH42Z9
PubChem 20055426
SureChEMBL SCHEMBL929298

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