SCHEMBL9905103

SCHEMBL9905103

O=C(NC12CCC(CC1)Cn1c2nc(C(=O)O)c(OCc2ccccc2)c1=O)OCc1ccccc1

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RORC P51449 1/20 0.36
TSHR P16473 3/20 0.35
FSHR P23945 2/20 0.35
CTSL P07711 5/20 0.35
CTSK P43235 5/20 0.35
CTSB P07858 4/20 0.35
GDA Q9Y2T3 1/20 0.35
ALDH1A1 P00352 1/20 0.34
GAA P10253 1/20 0.34
CTSS P25774 5/20 0.34
FAAH O00519 1/20 0.33
CNR2 P34972 1/20 0.33
ADORA2A P29274 1/20 0.33
ADORA1 P30542 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
SCHEMBL14214193 0.92 TSHR (0.36) RORCTSHRFSHRCTSLCTSK
SCHEMBL9921561 0.92 TLR2 (0.38) RORCTSHRFSHRCTSLCTSK
SCHEMBL9905086 0.91 HPGD (0.39) RORCTSHRFSHRADORA2AADORA1
SCHEMBL14214194 0.88 TSHR (0.38) RORCTSHRFSHRCTSLCTSK
SCHEMBL14214197 0.85 ALDH1A1 (0.34) RORCTSHRCTSLALDH1A1CNR2
SCHEMBL16130200 0.84 TLR2 (0.38) RORCTSHRFSHRALDH1A1ADORA2A
SCHEMBL9921626 0.84 TLR2 (0.36) RORCTSHRFSHRCTSLCTSK
SCHEMBL14214192 0.84 ALDH1A1 (0.34) RORCTSHRCTSLCTSBALDH1A1
SCHEMBL9905376 0.84 OPRM1 (0.35) ALDH1A1GAAFAAHCNR2
SCHEMBL51812 0.82 HPGD (0.35) RORCTSHRCTSKADORA2AADORA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8846659-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-30 US disclosed
US-8846659-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-30 US disclosed
EP-2649074-A1 HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2013-10-16 EP disclosed
US-20120309745-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2012-12-06 US disclosed
US-20120309745-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2012-12-06 US disclosed
WO-2012078844-A1 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-06-14 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-20120309745-A1 HIV Integrase Inhibitors DNTT, POLB, UNG RORC 1817/4885TSHR 4845/4885FSHR 4353/4885

“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.