SCHEMBL13777718

SCHEMBL13777718

CCNC(=O)[C@@H](OCn1cnc2c(N)nc(CC3CCC(C(=O)OCCN)CC3)nc21)C(O)CO

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 2/20 0.36
▸ ADORA3 P0DMS8 1/20 0.36
▸ ADORA1 P30542 1/20 0.36
▸ MEN1 O00255 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ LMNA P02545 1/20 0.31
▸ CYP3A4 P08684 1/20 0.31
▸ NFKB1 P19838 1/20 0.31
▸ BLM P54132 1/20 0.31
▸ VCP P55072 1/20 0.31
▸ KMT2A Q03164 1/20 0.31
▸ SMN1; SMN2 Q16637 1/20 0.31
▸ HIF1A Q16665 1/20 0.31
▸ PDE3A Q14432 1/20 0.31
▸ HSP90B1 P14625 1/20 0.30

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
SCHEMBL13777716 0.89 ADORA3 (0.32) ADORA2AADORA3ADORA1
SCHEMBL13777764 0.83 PDE3A (0.34) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL13777763 0.81 ADORA2A (0.34) ADORA2AADORA3ADORA1
SCHEMBL13625768 0.80 ADORA3 (0.32) ADORA3MEN1ALDH1A1LMNACYP3A4
SCHEMBL13625769 0.80 GRIN2B (0.40) CYP3A4SMN1; SMN2
SCHEMBL13819681 0.80 ACACB (0.32) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL13625863 0.80 ADORA3 (0.36) ADORA2AADORA3MEN1ALDH1A1KMT2A
SCHEMBL12010054 0.79 MEN1 (0.31) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL13819686 0.79 MEN1 (0.31) MEN1ALDH1A1LMNACYP3A4NFKB1
SCHEMBL13819443 0.79 MEN1 (0.32) 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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 (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-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES ADORA2A, PDE4A, PDE4B ADORA2A 1/4885ADORA3 7/4885ADORA1 10/4885

“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.

Send feedback