SCHEMBL4547553

SCHEMBL4547553

O=S(=O)(Nc1ccsc1CO)c1ccc(C2CCCC2)cc1F

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.43
WDR5 P61964 1/20 0.38
CCR2 P41597 3/20 0.36
PTGES2 Q9H7Z7 1/20 0.35
PIK3C3 Q8NEB9 1/20 0.35
KDM1A O60341 1/20 0.35
SCN9A Q15858 4/20 0.35
NRP1 O14786 1/20 0.35
SCN5A Q14524 5/20 0.34
SCN1A P35498 1/20 0.34
SCN8A Q9UQD0 1/20 0.34

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
SCHEMBL2748477 0.83 KCNH2 (0.53) KCNH2WDR5CCR2PIK3C3KDM1A
SCHEMBL4550972 0.82 KCNH2 (0.54) KCNH2WDR5CCR2PIK3C3KDM1A
SCHEMBL2748212 0.80 KCNH2 (0.70) KCNH2
SCHEMBL2746927 0.70 ACMSD (0.41)
SCHEMBL2746854 0.67 ACMSD (0.38) KCNH2PIK3C3
SCHEMBL2747486 0.65 KCNH2 (0.53) KCNH2WDR5CCR2NRP1
SCHEMBL3908016 0.64 HTR1D (0.40)
SCHEMBL3902288 0.63 ACMSD (0.41)
SCHEMBL2747281 0.62 KDM1A (0.55) PTGES2KDM1A
SCHEMBL25073319 0.62 FABP4 (0.55)

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-8178699-B2 Modulators of CCR9 receptor and methods of use thereof PFIZER INC. (US) 2012-05-15 US disclosed
US-20100029753-A1 MODULATORS OF CCR9 RECEPTOR AND METHODS OF USE THEREOF ENCYSIVE PHARMACEUTICALS, INC. 2010-02-04 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 (1 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-20100029753-A1 MODULATORS OF CCR9 RECEPTOR AND METHODS OF USE THEREOF CCR9, CCR1, CCR4 KCNH2 4765/4885WDR5 2652/4885CCR2 10/4885

“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.