SCHEMBL3239784

SCHEMBL3239784

O=C(O)c1cc(OCC[N+]2([O-])CCOCC2)nc(N2CCOCC2)n1

nearest known ligand 0.42

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 16/20 0.42
POLB P06746 2/20 0.41
KMO O15229 1/20 0.39
LMNA P02545 1/20 0.39
HTT P42858 1/20 0.39
HSD17B10 Q99714 1/20 0.39
GPR55 Q9Y2T6 1/20 0.39
CYP3A4 P08684 1/20 0.37
CYP2C9 P11712 1/20 0.37
PIK3R1 P27986 1/20 0.36

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
SCHEMBL3107301 0.84 PIK3CA (0.46) PIK3CAPOLBKMOLMNAHTT
SCHEMBL3102993 0.83 PIK3CA (0.48) PIK3CAPOLBKMOLMNAHTT
SCHEMBL3113861 0.81 PIK3CA (0.59) PIK3CA
SCHEMBL3106043 0.81 KMO (0.46) PIK3CAPOLBKMOHTT
SCHEMBL3120773 0.79 KDM4E (0.48) PIK3CACYP3A4CYP2C9
SCHEMBL3110537 0.79 PIK3CA (0.45) PIK3CAPOLBKMOLMNAHTT
SCHEMBL3114681 0.78 AKT1 (0.45) PIK3CAPOLBKMOLMNAHTT
SCHEMBL10160239 0.77 ALDH1A1 (0.39)
SCHEMBL3113259 0.76 LRRK2 (0.41) PIK3CAPOLBKMOLMNAHTT
SCHEMBL3113677 0.75 LMNA (0.51) PIK3CAPOLBKMOLMNAHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8236795-B2 IL-12 modulatory compounds SYNTA PHARMACEUTICALS CORP. (US) 2012-08-07 US claimed
US-20100256132-A1 IL-12 MODULATORY COMPOUNDS SYNTA PHARMACEUTICALS CORPORATION (US) 2010-10-07 US claimed
US-7696202-B2 IL-12 modulatory compounds SYNTA PHARMACEUTICALS CORP. (US) 2010-04-13 US claimed
US-20060223996-A1 IL-12 modulatory compounds SYNTA PHARMACEUTICALS CORP. (US) 2006-10-05 US claimed
US-20150174132-A1 METHOD FOR TREATING B CELL REGULATED AUTOIMMUNE DISORDERS SYNTA PHARMACEUTICALS CORP (US) 2015-06-25 US disclosed
US-8236795-B2 IL-12 modulatory compounds SYNTA PHARMACEUTICALS CORP. (US) 2012-08-07 US disclosed
US-20100256132-A1 IL-12 MODULATORY COMPOUNDS SYNTA PHARMACEUTICALS CORPORATION (US) 2010-10-07 US disclosed
US-7696202-B2 IL-12 modulatory compounds SYNTA PHARMACEUTICALS CORP. (US) 2010-04-13 US disclosed
US-20090163708-A1 PROCESS FOR PREPARING MESYLATE SALTS OF IL-12 INHIBITORY COMPOUNDS SYNTA PHARMACEUTICALS CORP. (US) 2009-06-25 US disclosed
US-20070032493-A1 Method for treating B cell regulated autoimmune disorders SYNTA PHARMACEUTICALS CORP. (US) 2007-02-08 US disclosed
US-20060223996-A1 IL-12 modulatory compounds SYNTA PHARMACEUTICALS CORP. (US) 2006-10-05 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 (5 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-20060223996-A1 IL-12 modulatory compounds IL2, IL4, IFNG PIK3CA 2810/4885POLB 3816/4885KMO 1707/4885
US-20150174132-A1 METHOD FOR TREATING B CELL REGULATED AUTOIMMUNE DISORDERS REL, NFATC1, BCL6 PIK3CA 4463/4885POLB 3380/4885KMO 4699/4885
US-20090163708-A1 PROCESS FOR PREPARING MESYLATE SALTS OF IL-12 INHIBITORY COMPOUNDS IL17A, IL23R, IL2 PIK3CA 2128/4885POLB 2803/4885KMO 1654/4885
US-20070032493-A1 Method for treating B cell regulated autoimmune disorders REL, NFATC1, BCL6 PIK3CA 4463/4885POLB 3380/4885KMO 4699/4885
US-20100256132-A1 IL-12 MODULATORY COMPOUNDS IL2, IL4, IFNG PIK3CA 2810/4885POLB 3816/4885KMO 1707/4885

“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.