SCHEMBL21744610

SCHEMBL21744610

c1cc2c(c(N3C[C@H]4COC[C@H]4C3)c1)CCNC2

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CD44 P16070 2/20 0.45
TLR9 Q9NR96 1/20 0.41
TLR7 Q9NYK1 1/20 0.41
PNMT P11086 2/20 0.38
MAOB P27338 1/20 0.38
HTR2C P28335 6/20 0.37
HTR2B P41595 2/20 0.35
HTR2A P28223 1/20 0.35
PRCP P42785 1/20 0.33
CYP2D6 P10635 1/20 0.33
CXCR4 P61073 1/20 0.33
PIK3CD O00329 1/20 0.32
PIK3C2B O00750 1/20 0.32
MTOR P42345 1/20 0.32
HTR6 P50406 1/20 0.32

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
SCHEMBL21744420 0.86 CD44 (0.47) CD44TLR9TLR7PNMTMAOB
SCHEMBL21744696 0.83 CD44 (0.45) CD44TLR9TLR7PNMTMAOB
SCHEMBL21743785 0.81 CD44 (0.53) CD44TLR9TLR7PNMTMAOB
SCHEMBL21744163 0.81 CD44 (0.45) CD44TLR9TLR7PNMTMAOB
SCHEMBL21743758 0.80 CXCR4 (0.46) CD44TLR9TLR7PNMTMAOB
SCHEMBL21744413 0.79 TLR9 (0.44) CD44TLR9TLR7PNMTMAOB
SCHEMBL21744260 0.79 CD44 (0.46) CD44TLR9TLR7PNMTMAOB
SCHEMBL1011153 0.78 CD44 (0.49) CD44TLR9TLR7PNMTMAOB
SCHEMBL21743760 0.78 TLR9 (0.49) CD44TLR9TLR7PNMTMAOB
SCHEMBL21744394 0.76 HTR2C (0.54) CD44PNMTMAOBHTR2CHTR2B

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 407/4885TLR9 138/4885TLR7 135/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CD44 407/4885TLR9 138/4885TLR7 135/4885

“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.