SCHEMBL21743786

SCHEMBL21743786

c1cc2c(c(C3COCCN3)c1)CCNC2

nearest known ligand 0.45

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CD44 P16070 2/20 0.45
PNMT P11086 2/20 0.38
MAOB P27338 1/20 0.38
PRKACA P17612 1/20 0.37
PRKACG P22612 1/20 0.37
PRKACB P22694 1/20 0.37
PRCP P42785 1/20 0.36
HTR2C P28335 4/20 0.33
HTR2B P41595 2/20 0.33
HTR2A P28223 1/20 0.33

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
SCHEMBL21744600 0.77 CD44 (0.32) CD44PRKACAPRKACGPRKACB
SCHEMBL21744613 0.75 CD44 (0.42) CD44PNMTMAOBPRCP
SCHEMBL21340182 0.72 CD44 (0.56) CD44PNMTMAOBPRCPHTR2C
Hydrochloric Acid SCHEMBL29588004 0.71 CD44 (0.54) CD44PNMTMAOBPRCPHTR2C
Hydrochloric Acid SCHEMBL21326076 0.71 CD44 (0.54) CD44PNMTMAOBPRCPHTR2C
SCHEMBL25295417 0.70 PNMT (0.40) PNMTPRKACAPRKACGPRKACBHTR2C
SCHEMBL30491203 0.70 PRKACA (0.33) PRKACAPRKACGPRKACB
SCHEMBL25295416 0.70 PNMT (0.40) PNMTPRKACAPRKACGPRKACBHTR2C
SCHEMBL21743780 0.69 CD44 (0.44) CD44PNMTMAOBPRCPHTR2C
SCHEMBL24005407 0.68 PRKACA (0.36) PRKACAPRKACGPRKACBHTR2CHTR2B

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.