SCHEMBL3353929

SCHEMBL3353929

O=C(O)[C@@H](O)Cc1ccc(-c2ccccc2)cc1

nearest known ligand 0.60

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MME P08473 7/20 0.60
ACE P12821 5/20 0.60
SRR Q9GZT4 2/20 0.59
PSAT1 Q9Y617 2/20 0.59
PPARG P37231 8/20 0.57
PPARA Q07869 6/20 0.57
FFAR1 O14842 1/20 0.55
KDM6B O15054 1/20 0.55
ABCC4 O15439 1/20 0.53
LMNA P02545 1/20 0.53
GAA P10253 1/20 0.53
TSHR P16473 1/20 0.53
PTGS1 P23219 1/20 0.53
HTT P42858 1/20 0.53

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
SCHEMBL8953468 0.87 CYP1A2 (0.64) SRRKDM6BPTGS1
SCHEMBL57558 0.87 CYP1A2 (0.64) SRRKDM6BPTGS1
SCHEMBL197252 0.87 CYP1A2 (0.64) SRRKDM6BPTGS1
SCHEMBL180366 0.87 CYP1A2 (0.64) SRRKDM6BPTGS1
SCHEMBL10891346 0.87 KDM6B (0.67) MMEACEKDM6BLMNATSHR
SCHEMBL5800210 0.85 CYP1A2 (0.61) SRRKDM6BPTGS1
Hydrochloric Acid SCHEMBL1374834 0.85 CYP1A2 (0.61) SRRKDM6BPTGS1
Methane SCHEMBL3799102 0.85 CYP1A2 (0.61) SRRKDM6BPTGS1
Hydrochloric Acid SCHEMBL1374832 0.85 CYP1A2 (0.61) SRRKDM6BPTGS1
SCHEMBL11918359 0.85 MME (0.67) MMEACE

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8883720-B2 Template-fixed beta-hairpin peptidomimetics with CXCR4 antagonizing activity POLYPHOR AG (CH) 2014-11-11 US disclosed
US-20110312879-A1 TEMPLATE-FIXED BETA-HAIRPIN PEPTIDOMIMETICS WITH CXCR4 ANTAGONIZING ACTIVITY POLYPHOR AG (CH) 2011-12-22 US disclosed
WO-2010060479-A1 TEMPLATE-FIXED BETA-HAIRPIN PEPTIDOMIMETICS WITH CXCR4 ANTAGONIZING ACTIVITY POLYPHOR AG (CH) 2010-06-03 WO 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-20110312879-A1 TEMPLATE-FIXED BETA-HAIRPIN PEPTIDOMIMETICS WITH CXCR4 ANTAGONIZING ACTIVITY CXCL12, CXCR4, CXCR1 MME 383/4885ACE 2184/4885SRR 2229/4885

“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.