SCHEMBL17064110

SCHEMBL17064110

N=C(NO)c1cccc2c1OCCO2

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CTNNB1 P35222 3/20 0.43
▸ WNT3A P56704 3/20 0.43
▸ MTNR1A P48039 8/20 0.41
▸ HDAC3 O15379 1/20 0.41
▸ HDAC4 P56524 1/20 0.41
▸ HDAC1 Q13547 1/20 0.41
▸ HDAC7 Q8WUI4 1/20 0.41
▸ HDAC2 Q92769 1/20 0.41
▸ HDAC10 Q969S8 1/20 0.41
▸ HDAC11 Q96DB2 1/20 0.41
▸ HDAC8 Q9BY41 1/20 0.41
▸ HDAC6 Q9UBN7 1/20 0.41
▸ HDAC9 Q9UKV0 1/20 0.41
▸ HDAC5 Q9UQL6 1/20 0.41
▸ KDM4E B2RXH2 1/20 0.41
▸ ITGB2 P05107 1/20 0.39
▸ ICAM1 P05362 1/20 0.39
▸ ITGAL P20701 1/20 0.39
▸ MRGPRX1 Q96LB2 1/20 0.38
▸ PTGER3 P43115 1/20 0.38

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
SCHEMBL21065235 0.86 ABCG2 (0.39) CTNNB1WNT3AKDM4E
SCHEMBL5214590 0.74 CTNNB1 (0.55) CTNNB1WNT3AMTNR1AHDAC3HDAC4
SCHEMBL13485798 0.73 HDAC8 (0.45) CTNNB1WNT3AMTNR1AHDAC3HDAC4
SCHEMBL30220126 0.73 KDM4E (0.56) CTNNB1WNT3AMTNR1AHDAC3HDAC4
SCHEMBL251991 0.73 KDM4E (0.56) CTNNB1WNT3AMTNR1AHDAC3HDAC4
SCHEMBL637323 0.71 CTNNB1 (0.55) CTNNB1WNT3AMTNR1AHDAC3HDAC4
SCHEMBL22057581 0.71 HDAC3 (0.49) CTNNB1WNT3AMTNR1AHDAC3HDAC4
SCHEMBL1020885 0.71 CTNNB1 (0.52) CTNNB1WNT3AMTNR1AHDAC3HDAC4
SCHEMBL1520075 0.71 PARP1 (0.64) CTNNB1WNT3AMTNR1AHDAC3HDAC4
SCHEMBL6002703 0.71 MTNR1A (0.52) CTNNB1WNT3AMTNR1AHDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2906553-B1 OREXIN RECEPTOR ANTAGONISTS WHICH ARE [ORTHO BI (HETERO )ARYL]-[2-(META BI (HETERO)ARYL)-PYRROLIDIN-1-YL]-METHANONE DERIVATIVES IDORSIA PHARMACEUTICALS LTD (CH) 2019-06-26 — — EP disclosed
US-9493446-B2 Orexin receptor antagonists which are [ortho bi-(hetero-)aryl]-[2-(meta bi-(hetero-)aryl)-pyrrolidin-1-yl]-methanone derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2016-11-15 — — US disclosed
US-20150252032-A1 OREXIN RECEPTOR ANTAGONISTS WHICH ARE [ORTHO BI-(HETERO-)ARYL]-[2-(META BI-(HETERO-)ARYL)-PYRROLIDIN-1-YL]-METHANONE DERIVATIVES IDORSIA PHARMACEUTICALS LTD (CH) 2015-09-10 — — 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 (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-20150252032-A1 OREXIN RECEPTOR ANTAGONISTS WHICH ARE [ORTHO BI-(HETERO-)ARYL]-[2-(META BI-(HETERO-)ARYL)-PYRROLIDIN-1-YL]-METHANONE DERIVATIVES HCRTR2, HCRTR1, OXTR CTNNB1 1336/4885WNT3A 1102/4885MTNR1A 29/4885

“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.

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