SCHEMBL21744697

SCHEMBL21744697

O=S1(=O)CCN(c2cccc3c2CCNC3)CC1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CD44 P16070 2/20 0.46
HTR2C P28335 7/20 0.41
PNMT P11086 2/20 0.39
MAOB P27338 1/20 0.39
HTR2B P41595 1/20 0.38
HTR6 P50406 3/20 0.37
TLR9 Q9NR96 1/20 0.37
TLR7 Q9NYK1 1/20 0.37
DRD3 P35462 1/20 0.37
CYP1A2 P05177 2/20 0.35
CYP3A4 P08684 2/20 0.35
CYP2C9 P11712 2/20 0.35
CYP2C19 P33261 2/20 0.35
KDM4E B2RXH2 1/20 0.35
MEN1 O00255 1/20 0.35
TP53 P04637 1/20 0.35
CYP2D6 P10635 1/20 0.35
MAPT P10636 1/20 0.35
ALOX15 P16050 1/20 0.35
MAPK1 P28482 1/20 0.35

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
SCHEMBL16485203 0.84 CD44 (0.50) CD44HTR2CPNMTMAOBHTR2B
SCHEMBL21744394 0.83 HTR2C (0.54) CD44HTR2CPNMTMAOBHTR2B
SCHEMBL1011153 0.79 CD44 (0.49) CD44HTR2CPNMTMAOBHTR2B
SCHEMBL21744354 0.77 CD44 (0.46) CD44HTR2CPNMTMAOBHTR2B
SCHEMBL21744165 0.77 CD44 (0.46) CD44HTR2CPNMTMAOBHTR2B
SCHEMBL21744248 0.77 CD44 (0.50) CD44HTR2CPNMTMAOBHTR2B
SCHEMBL21744605 0.77 CD44 (0.46) CD44HTR2CPNMTMAOBHTR2B
SCHEMBL21744246 0.76 POLB (0.54) CD44HTR2CTLR9TLR7DRD3
SCHEMBL21743762 0.76 CD44 (0.45) CD44HTR2CHTR6TLR9TLR7
SCHEMBL21744598 0.76 CD44 (0.45) CD44HTR2CPNMTMAOBHTR2B

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 407/4885HTR2C 3385/4885PNMT 4805/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CD44 407/4885HTR2C 3385/4885PNMT 4805/4885

“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.