SCHEMBL218588

SCHEMBL218588

Nc1ncnc2c1ncn2CCBr

nearest known ligand 0.71

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 10/20 0.71
ADORA1 P30542 5/20 0.71
ADORA2B P29275 1/20 0.71
PI4KA P42356 3/20 0.65
PI4K2B Q8TCG2 3/20 0.65
PI4K2A Q9BTU6 3/20 0.65
PI4KB Q9UBF8 3/20 0.65
NSD3 Q9BZ95 5/20 0.59
NSD2 O96028 4/20 0.59
LMNA P02545 1/20 0.56
SMN1; SMN2 Q16637 1/20 0.56
ADCY5 O95622 1/20 0.56

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL30289754 1.00 ADORA2A (0.71) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL11008256 0.90 ADORA2A (0.72) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL11222112 0.89 ADORA2A (0.80) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL5016779 0.89 ADORA2A (0.70) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL11012652 0.87 ADORA2A (0.68) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL11010323 0.87 ADORA2A (0.68) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL5033136 0.84 ADORA2A (0.73) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL2638103 0.84 ADORA2A (0.73) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL2638100 0.83 ADORA2A (0.71) ADORA2AADORA1ADORA2BPI4KAPI4K2B
SCHEMBL233405 0.83 ADORA2A (1.00) ADORA2AADORA1ADORA2BPI4KAPI4K2B

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 13 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114044849-B Cucurbituril supramolecular conductive hydrogel with toughness and viscosity and preparation method thereof 山东大学 2023-03-10 CN claimed
CN-114044849-A Cucurbituril supramolecular conductive hydrogel with toughness and viscosity and preparation method thereof 山东大学 2022-02-15 CN claimed
CN-116942674-A Use of purine derivatives as NSD2 and NSD3 inhibitors 普美瑞(苏州)生物科技有限公司 2023-10-27 CN disclosed
CN-116903623-A Purine derivative and application thereof 普美瑞(苏州)生物科技有限公司 2023-10-20 CN disclosed
CN-116854772-A Analogue of endomorphin and adenine conjugated peptide with analgesic activity and synthesis method thereof 中国人民解放军空军军医大学 2023-10-10 CN disclosed
CN-114044849-B Cucurbituril supramolecular conductive hydrogel with toughness and viscosity and preparation method thereof 山东大学 2023-03-10 CN disclosed
CN-114044849-A Cucurbituril supramolecular conductive hydrogel with toughness and viscosity and preparation method thereof 山东大学 2022-02-15 CN disclosed
US-20180100036-A1 CLICK NUCLEIC ACID POLYMERS AND METHODS OF USE UNIV COLORADO REGENTS (US) 2018-04-12 US disclosed
US-20180100036-A1 CLICK NUCLEIC ACID POLYMERS AND METHODS OF USE UNIV COLORADO REGENTS (US) 2018-04-12 US disclosed
US-8088758-B2 17β-hydroxysteroid dehydrogenase type I inhibitors ABBOTT PRODUCTS GMBH (DE) 2012-01-03 US disclosed
EP-1685150-B1 NOVEL 17beta HYDROXYSTEROID DEHYDROGENASE TYPE I INHIBITORS SOLVAY PHARM GMBH (DE) 2008-09-03 EP disclosed
US-20050192263-A1 3,15-substituted estrone compounds; treatment of steroid hormone dependent diseases such as breast cancer, colon cancer, endometriosis, benign prostatic hyperplasia SOLVAY PHARMACEUTICALS GMBH (DE) 2005-09-01 US disclosed
US-4542137-A NONEXPLOSIVE, CARDIOVASCULAR DR. WILLMAR SCHWABE GMBH & CO. (DE) 1985-09-17 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050192263-A1 3,15-substituted estrone compounds; treatment of steroid hormone dependent diseases such as breast cancer, colon cancer, endometriosis, benign prostatic hyperplasia HSD17B11, HSD17B1, HSD17B3 ADORA2A 3889/4885ADORA1 2517/4885ADORA2B 4243/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.