SCHEMBL8986936

SCHEMBL8986936

COc1cc([N+](=O)[O-])c(OC)c(CCCO)c1OC

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHEK1 O14757 3/20 0.43
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
CYP3A4 P08684 1/20 0.41
MAPT P10636 1/20 0.41
ALOX15 P16050 1/20 0.41
PRKDC P78527 1/20 0.41
HSD17B10 Q99714 1/20 0.41
TUBB4A P04350 1/20 0.41
TUBB P07437 1/20 0.41
TUBA3C P0DPH7 1/20 0.41
TUBA1B P68363 1/20 0.41
TUBA4A P68366 1/20 0.41
TUBB4B P68371 1/20 0.41
TUBB3 Q13509 1/20 0.41
TUBB2A Q13885 1/20 0.41
TUBB8 Q3ZCM7 1/20 0.41
TUBA3E Q6PEY2 1/20 0.41
TUBA1A Q71U36 1/20 0.41
TUBA1C Q9BQE3 1/20 0.41

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 0.91 ALDH1A1 (0.43) CHEK1KDM4EALDH1A1CYP3A4MAPT
SCHEMBL28154683 0.86 HTT (0.46) CHEK1KDM4EALDH1A1CYP3A4MAPT
SCHEMBL8986935 0.85 CYP3A4 (0.45) KDM4EALDH1A1CYP3A4MAPTALOX15
SCHEMBL15264785 0.78 RAB9A (0.52) CHEK1KDM4EALDH1A1CYP3A4MAPT
SCHEMBL9054382 0.77 POLB (0.44) KDM4EALDH1A1CYP3A4MAPTALOX15
SCHEMBL9348560 0.76 PKM (0.48) KDM4EALDH1A1CYP3A4MAPTALOX15
SCHEMBL8986945 0.76 TPMT (0.37) CHEK1KDM4EALDH1A1CYP3A4MAPT
SCHEMBL9348382 0.74 ALDH1A1 (0.53) KDM4EALDH1A1CYP3A4MAPTALOX15
SCHEMBL13000195 0.74 TTR (0.53) ALDH1A1MAPTALOX15HSD17B10TUBB4A
SCHEMBL10664652 0.74 TPMT (0.44) CHEK1KDM4EALDH1A1CYP3A4MAPT

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 CHEK1 329/4885KDM4E 3557/4885ALDH1A1 2042/4885
US-20100099865-A1 HEAT SHOCK PROTEIN 90 INHIBITORS HSP90AB2P, HSPH1, HSP90AA1 CHEK1 404/4885KDM4E 3598/4885ALDH1A1 1825/4885

“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.