SCHEMBL21744613

SCHEMBL21744613

c1cc2c(c(CC3COCCN3)c1)CCNC2

nearest known ligand 0.42

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CD44 P16070 2/20 0.42
PNMT P11086 4/20 0.35
MAOB P27338 1/20 0.35
OPRM1 P35372 2/20 0.32
OPRK1 P41145 2/20 0.32
OGFRL1 Q5TC84 2/20 0.32
OPRD1 P41143 1/20 0.32
OPRL1 P41146 1/20 0.32
NLRP3 Q96P20 1/20 0.32
PRCP P42785 1/20 0.31

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
SCHEMBL21743786 0.75 CD44 (0.45) CD44PNMTMAOBPRCP
SCHEMBL23798393 0.72 CD44 (0.49) CD44PNMTMAOBPRCP
SCHEMBL30818070 0.71 CYP2A13 (0.43) PNMT
SCHEMBL1177022 0.71 CYP2D6 (0.56) OPRM1
SCHEMBL27950069 0.71 CD44 (0.41) CD44PNMTMAOBPRCP
SCHEMBL27950070 0.71 CD44 (0.41) CD44PNMTMAOBPRCP
Hydrochloric Acid SCHEMBL31302293 0.70 PLG (0.45) OPRM1OPRK1OGFRL1OPRD1OPRL1
Hydrochloric Acid SCHEMBL3865211 0.70 HTR2A (0.37) OPRM1OPRK1OGFRL1OPRD1OPRL1
SCHEMBL330124 0.70 CD44 (0.56) CD44PNMTMAOBPRCP
SCHEMBL12942082 0.70 CD44 (0.56) CD44PNMTMAOBPRCP

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-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto UNIV EMORY (US) 2023-04-13 US disclosed
US-20200054623-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto EMORY UNIVERSITY 2020-02-20 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-20200054623-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CD44 407/4885PNMT 4805/4885MAOB 4428/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CD44 407/4885PNMT 4805/4885MAOB 4428/4885

“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.