SCHEMBL21451663

SCHEMBL21451663

CCCCC(C)N1C[C@@H]2[C@@H](N)[C@@H]2C1

nearest known ligand 0.35

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 1/20 0.32
ALDH1A1 P00352 1/20 0.30
TDP1 Q9NUW8 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
SCHEMBL22778775 0.94 OPRM1 (0.40) OPRM1
SCHEMBL25585667 0.88 GAA (0.30)
SCHEMBL21451646 0.81
SCHEMBL18484243 0.81
SCHEMBL23903141 0.77 DNM1 (0.32) OPRM1ALDH1A1
SCHEMBL27286645 0.75 DPP4 (0.33) OPRM1
SCHEMBL28122630 0.73
SCHEMBL24114952 0.72 HRH3 (0.44) ALDH1A1TDP1
SCHEMBL4556064 0.72 HRH3 (0.44) ALDH1A1TDP1
SCHEMBL23555204 0.72 CHRNB2 (0.39)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11529347-B2 SHP2 phosphatase inhibitors and methods of use thereof RELAY THERAPEUTICS, INC. (US) 2022-12-20 US disclosed
US-20190307745-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF RELAY THERAPEUTICS, INC. 2019-10-10 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 (2 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-20190307745-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF PTPN21, PTPN5, PTPN1 OPRM1 4872/4885ALDH1A1 4270/4885TDP1 3045/4885
US-11529347-B2 SHP2 phosphatase inhibitors and methods of use thereof PTPN21, PTPN22, PTPN5 OPRM1 4879/4885ALDH1A1 4124/4885TDP1 3084/4885

“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.