Sugi Predict

Sugi Predict / Compounds / SCHEMBL52025

SCHEMBL52025

SCHEMBL52025

CCOC(=O)c1nc2n(c(=O)c1OC(=O)c1ccccc1)CC1CCC(C1)C2N(C)C(=O)OCc1ccccc1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 1/20 0.35
▸ OGFRL1 Q5TC84 7/20 0.33
▸ OPRM1 P35372 4/20 0.33
▸ OPRK1 P41145 4/20 0.33
▸ OPRD1 P41143 3/20 0.33
▸ ALDH1A1 P00352 3/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ CTSL P07711 1/20 0.32
▸ CTSB P07858 1/20 0.32
▸ CTSS P25774 1/20 0.32
▸ CTSK P43235 1/20 0.32
▸ PKM P14618 1/20 0.32
▸ HTT P42858 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.32
▸ CHRM2 P08172 1/20 0.32
▸ CHRM5 P08912 1/20 0.32
▸ CHRM1 P11229 1/20 0.32
▸ CHRM3 P20309 1/20 0.32
▸ LMNA P02545 1/20 0.31
▸ KMT2A Q03164 1/20 0.31

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
SCHEMBL63269 0.89 ALDH1A1 (0.36) OGFRL1OPRM1OPRK1OPRD1ALDH1A1
SCHEMBL52145 0.88 SIGMAR1 (0.37) SIGMAR1OGFRL1OPRM1OPRK1OPRD1
SCHEMBL62616 0.81 ALDH1A1 (0.39) OGFRL1OPRM1OPRK1OPRD1ALDH1A1
SCHEMBL51812 0.73 HPGD (0.35) OGFRL1OPRM1OPRK1OPRD1CTSK
SCHEMBL51693 0.73 ALDH1A1 (0.38) OGFRL1OPRM1OPRK1OPRD1ALDH1A1
SCHEMBL61903 0.72 ROCK2 (0.36) OGFRL1CTSKKDM4ELMNAKMT2A
SCHEMBL63465 0.72 GRM1 (0.34) OGFRL1OPRM1OPRK1OPRD1ALDH1A1
SCHEMBL61874 0.71 ALDH1A1 (0.37) OGFRL1OPRM1OPRK1OPRD1ALDH1A1
SCHEMBL51907 0.71 ALDH1A1 (0.35) OGFRL1OPRM1OPRK1OPRD1ALDH1A1
Hydrochloric Acid SCHEMBL51511 0.70 ALDH1A1 (0.37) OGFRL1OPRM1OPRK1OPRD1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2280981-B1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-04-23 — — EP disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
EP-2280981-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2011-02-09 — — EP disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 — — WO disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 — — 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-20090253677-A1 HIV Integrase Inhibitors DNTT, POLB, UNG SIGMAR1 4204/4885OGFRL1 3981/4885OPRM1 3627/4885

“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.