SCHEMBL21744696

SCHEMBL21744696

CN1CC2CN(c3cccc4c3CCNC4)CC2C1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CD44 P16070 2/20 0.45
CXCR4 P61073 2/20 0.43
TLR9 Q9NR96 1/20 0.43
TLR7 Q9NYK1 1/20 0.43
HTR2C P28335 6/20 0.38
HTR2B P41595 2/20 0.38
HTR2A P28223 1/20 0.38
PNMT P11086 2/20 0.38
MAOB P27338 1/20 0.38
CYP2D6 P10635 1/20 0.35
ASIC3 Q9UHC3 1/20 0.34
PRCP P42785 1/20 0.33
MAPT P10636 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
SCHEMBL21744420 0.86 CD44 (0.47) CD44CXCR4TLR9TLR7HTR2C
SCHEMBL21743760 0.83 TLR9 (0.49) CD44CXCR4TLR9TLR7HTR2C
SCHEMBL21744610 0.83 CD44 (0.45) CD44CXCR4TLR9TLR7HTR2C
SCHEMBL16485203 0.82 CD44 (0.50) CD44TLR9TLR7HTR2CHTR2B
SCHEMBL21743766 0.82 CXCR4 (0.49) CD44CXCR4TLR9TLR7HTR2C
SCHEMBL21744260 0.82 CD44 (0.46) CD44CXCR4TLR9TLR7HTR2C
SCHEMBL21743785 0.81 CD44 (0.53) CD44TLR9TLR7HTR2CHTR2B
SCHEMBL21744163 0.81 CD44 (0.45) CD44TLR9TLR7HTR2CHTR2B
SCHEMBL21744394 0.76 HTR2C (0.54) CD44HTR2CHTR2BHTR2APNMT
SCHEMBL21744605 0.76 CD44 (0.46) CD44CXCR4TLR9TLR7HTR2C

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 407/4885CXCR4 1/4885TLR9 138/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CD44 407/4885CXCR4 1/4885TLR9 138/4885

“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.