SCHEMBL3478702

SCHEMBL3478702

CCNC(=O)[C@@H](OCn1cnc2c(N)nc(I)nc21)C(O)CO

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 1/20 0.40
▸ ALDH1A1 P00352 1/20 0.40
▸ LMNA P02545 1/20 0.40
▸ CYP3A4 P08684 1/20 0.40
▸ NFKB1 P19838 1/20 0.40
▸ BLM P54132 1/20 0.40
▸ VCP P55072 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ HIF1A Q16665 1/20 0.40
▸ SARS1 P49591 1/20 0.38
▸ PDE3A Q14432 1/20 0.37
▸ LARS1 Q9P2J5 1/20 0.36
▸ CDK1 P06493 1/20 0.36
▸ CCNB1 P14635 1/20 0.36
▸ CCNE1 P24864 1/20 0.36
▸ CDK2 P24941 1/20 0.36
▸ IARS1 P41252 1/20 0.36
▸ ADORA3 P0DMS8 3/20 0.34
▸ HSP90B1 P14625 1/20 0.34

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
SCHEMBL14393328 1.00 MEN1 (0.40) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL13645843 0.86 ALDH1A1 (0.44) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL13625690 0.86 BLM (0.44) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL14393620 0.86 BLM (0.44) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL14393325 0.85 SARS1 (0.40) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL12374009 0.85 SARS1 (0.40) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL13777714 0.84 MEN1 (0.36) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL3478775 0.83 SMN1; SMN2 (0.35) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL13777710 0.82 MEN1 (0.36) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL3478726 0.82 MEN1 (0.36) MEN1ALDH1A1LMNACYP3A4NFKB1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8158604-B2 2-propynyl adenosine analogs having A2A agonist activity and compositions thereof UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2012-04-17 — — US disclosed
US-20100152127-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2010-06-17 — — US disclosed
US-20090280059-A1 SUBSTITUTED ARYL PIPERIDINYLALKYNYLADENOSINES AS A2AR AGONISTS PGXHEALTH, LLC (US) 2009-11-12 — — US disclosed
US-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-07-02 — — 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 (3 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-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES ADORA2A, PDE4A, PDE4B MEN1 2797/4885ALDH1A1 1012/4885LMNA 2031/4885
US-20100152127-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF ADORA2A, ADORA3, ADORA1 MEN1 2054/4885ALDH1A1 635/4885LMNA 1231/4885
US-20090280059-A1 SUBSTITUTED ARYL PIPERIDINYLALKYNYLADENOSINES AS A2AR AGONISTS ADORA2A, ADORA1, ADORA3 MEN1 3512/4885ALDH1A1 830/4885LMNA 1582/4885

“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.

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