Sugi Predict

Sugi Predict / Compounds / SCHEMBL8986945

SCHEMBL8986945

SCHEMBL8986945

COCOc1cc([N+](=O)[O-])c(OCOC)c(CCO)c1OC

nearest known ligand 0.37

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TPMT P51580 1/20 0.37
▸ CHEK1 O14757 5/20 0.35
▸ SMN1; SMN2 Q16637 2/20 0.35
▸ MAPT P10636 2/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ LMNA P02545 1/20 0.35
▸ CYP3A4 P08684 2/20 0.35
▸ KDM4E B2RXH2 1/20 0.35
▸ ALOX15 P16050 1/20 0.35
▸ PRKDC P78527 1/20 0.35
▸ HSD17B10 Q99714 1/20 0.35
▸ MEN1 O00255 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ HTT P42858 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ NPC1 O15118 2/20 0.33
▸ RAB9A P51151 2/20 0.33
▸ CYP2C19 P33261 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
SCHEMBL9054391 0.84 ALDH1A1 (0.43) TPMTCHEK1SMN1; SMN2MAPTALDH1A1
SCHEMBL8987051 0.82 POLB (0.37) TPMTMAPTALDH1A1CYP3A4KDM4E
SCHEMBL9578708 0.79 ALOX5 (0.36) MAPTCYP3A4
SCHEMBL8986936 0.76 CHEK1 (0.43) TPMTCHEK1SMN1; SMN2MAPTALDH1A1
SCHEMBL8987456 0.76 HSP90AA1 (0.36) TPMTMAPTLMNAMEN1KMT2A
SCHEMBL9578669 0.73 ALOX5 (0.43) MAPTCYP3A4MEN1KMT2A
SCHEMBL8986935 0.72 CYP3A4 (0.45) TPMTSMN1; SMN2MAPTALDH1A1CYP3A4
SCHEMBL8986946 0.71 TUBB1 (0.34) MAPT
SCHEMBL9578751 0.70 ALOX5 (0.41) MAPTCYP3A4
SCHEMBL29144973 0.69 ALDH1A1 (0.40) TPMTCHEK1SMN1; SMN2MAPTALDH1A1

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
US-8188306-B2 Heat shock protein 90 inhibitors UNIVERSITY OF KANSAS (US) 2012-05-29 — — US disclosed
US-8188306-B2 Heat shock protein 90 inhibitors UNIVERSITY OF KANSAS (US) 2012-05-29 — — US disclosed
US-20100099865-A1 HEAT SHOCK PROTEIN 90 INHIBITORS UNIVERSITY OF KANSAS (US) 2010-04-22 — — US disclosed
US-20100099865-A1 HEAT SHOCK PROTEIN 90 INHIBITORS UNIVERSITY OF KANSAS (US) 2010-04-22 — — US disclosed
US-7605288-B2 Heat shock protein 90 inhibitors UNIVERSITY OF KANSAS (US) 2009-10-20 — — US disclosed
US-7605288-B2 Heat shock protein 90 inhibitors UNIVERSITY OF KANSAS (US) 2009-10-20 — — US disclosed
US-20070197787-A1 Heat shock protein 90 inhibitors UNIVERSITY OF KANSAS 2007-08-23 — — US disclosed
US-20070197787-A1 Heat shock protein 90 inhibitors UNIVERSITY OF KANSAS 2007-08-23 — — US disclosed
US-7208630-B2 Heat shock protein 90 inhibitors UNIVERSITY OF KANSAS (US) 2007-04-24 — — US disclosed
US-7208630-B2 Heat shock protein 90 inhibitors UNIVERSITY OF KANSAS (US) 2007-04-24 — — 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 (2 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-20070197787-A1 Heat shock protein 90 inhibitors HSP90AB2P, HSP90AB1, HSP90AA1 TPMT 3911/4885CHEK1 329/4885SMN1; SMN2 4721/4885
US-20100099865-A1 HEAT SHOCK PROTEIN 90 INHIBITORS HSP90AB2P, HSPH1, HSP90AA1 TPMT 3889/4885CHEK1 404/4885SMN1; SMN2 4755/4885

“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.