Sugi Predict

Sugi Predict / Compounds / SCHEMBL52145

SCHEMBL52145

SCHEMBL52145

CCOC(=O)c1nc2n(c(=O)c1O)CC1CCC(C1)C2N(C)C(=O)OCc1ccccc1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 1/20 0.37
▸ CHRM2 P08172 1/20 0.34
▸ CHRM5 P08912 1/20 0.34
▸ CHRM1 P11229 1/20 0.34
▸ CHRM3 P20309 1/20 0.34
▸ PKM P14618 1/20 0.34
▸ HTT P42858 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ OGFRL1 Q5TC84 6/20 0.33
▸ OPRM1 P35372 3/20 0.33
▸ OPRK1 P41145 3/20 0.33
▸ OPRD1 P41143 2/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ ADORA3 P0DMS8 2/20 0.33
▸ HPGD P15428 1/20 0.33
▸ TP53 P04637 1/20 0.32
▸ POLB P06746 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL52025 0.88 SIGMAR1 (0.35) SIGMAR1CHRM2CHRM5CHRM1CHRM3
SCHEMBL62276 0.83 CYP2C9 (0.50) SIGMAR1PKMALDH1A1L3MBTL1POLB
SCHEMBL63465 0.83 GRM1 (0.34) OGFRL1OPRM1OPRK1OPRD1ALDH1A1
SCHEMBL13691478 0.77 ALDH1A1 (0.34) SIGMAR1PKMHTTKDM4EOGFRL1
SCHEMBL63269 0.76 ALDH1A1 (0.36) KDM4EOGFRL1OPRM1OPRK1OPRD1
SCHEMBL51828 0.76 SMN1; SMN2 (0.37) KDM4EOGFRL1OPRM1OPRK1OPRD1
SCHEMBL52427 0.75 ADORA3 (0.36) SIGMAR1PKMHTTKDM4EOGFRL1
SCHEMBL62910 0.74 OGFRL1 (0.35) HTTKDM4EOGFRL1OPRM1OPRK1
SCHEMBL52246 0.71 HPGD (0.37) KDM4EOGFRL1OPRM1OPRK1OPRD1
SCHEMBL61820 0.70 OGFRL1 (0.37) KDM4EOGFRL1OPRM1OPRK1OPRD1

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 8 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
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

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 4204/4885CHRM2 4795/4885CHRM5 4778/4885

“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.