SCHEMBL3899549

SCHEMBL3899549

Cc1c(C(=O)O)ccc([N+](=O)[O-])c1CC1CO1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.48
RXRA P19793 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
DTYMK P23919 1/20 0.38
HSPA1A P0DMV8 1/20 0.37
PTPN7 P35236 1/20 0.37
BCHE P06276 1/20 0.36
SMN1; SMN2 Q16637 3/20 0.35
MEN1 O00255 1/20 0.35
NPBWR1 P48145 1/20 0.35
KMT2A Q03164 1/20 0.35
MCHR1 Q99705 1/20 0.35
CASP6 P55212 1/20 0.35
ALDH1A1 P00352 4/20 0.34
HCAR3 P49019 1/20 0.34
KDM4E B2RXH2 2/20 0.34
FBP1 P09467 1/20 0.34
HTT P42858 1/20 0.33
NPC1 O15118 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
SCHEMBL196344 1.00 TSHR (0.48) TSHRRXRATDP1L3MBTL1DTYMK
SCHEMBL5231767 0.90 TSHR (0.48) TSHRRXRATDP1L3MBTL1DTYMK
SCHEMBL6214961 0.79 TSHR (0.57) TSHRRXRATDP1L3MBTL1DTYMK
SCHEMBL58249 0.78 KMT2A (0.34) TSHRTDP1SMN1; SMN2MEN1KMT2A
SCHEMBL28853079 0.78 KMT2A (0.34) TSHRTDP1SMN1; SMN2MEN1KMT2A
SCHEMBL28853081 0.78 KMT2A (0.34) TSHRTDP1SMN1; SMN2MEN1KMT2A
SCHEMBL216109 0.75 CYP1A2 (0.39) TSHRTDP1SMN1; SMN2MEN1KMT2A
SCHEMBL6304256 0.73 TSHR (0.71) TSHRTDP1L3MBTL1DTYMKSMN1; SMN2
SCHEMBL28842429 0.72 TSHR (0.69) TSHRTDP1L3MBTL1DTYMKSMN1; SMN2
SCHEMBL28194741 0.72 TSHR (0.69) TSHRTDP1L3MBTL1DTYMKSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7511046-B2 Thienoisoxazolyl- and thienylpyrrazolyl-phenoxy substituted propyl derivatives useful as D4 antagonists AVENTIS HOKLINGS INC. (US) 2009-03-31 US disclosed
US-7235559-B1 Therapeutic quinazoline derivatives ASTRAZENECA AB (SE) 2007-06-26 US disclosed
US-20070004695-A1 THIENOISOXAZOLYL-AND THIENYLPYRRAZOLYL PHENOXY SUBSTITUTED PROPYL DERIVATIVES USEFUL AS D4 ANTAGONISTS AVENTIS PHARMACEUTICALS INC. (US) 2007-01-04 US disclosed
US-7125903-B1 Thienoisoxazolyl-and thienylpyrrazolyl-phenoxy substituted propyl derivatives useful as D4 antagonists AVENTIS PHARMACEUTICALS INC. (US) 2006-10-24 US disclosed
EP-1216250-B1 THIENOISOXAZOLYL AND THIENYLPYRRAZOLYL PHENOXY SUBSTITUTED PROPYL DERIVATIVES USEFUL AS D4 ANTAGONISTS AVENTIS PHARMA INC (US) 2003-11-19 EP disclosed
EP-1218355-A1 THERAPEUTIC QUINAZOLINE DERIVATIVES AstraZeneca AB (SE) 2002-07-03 EP disclosed
EP-1216250-A1 THIENOISOXAZOLYL AND THIENYLPYRRAZOLYL PHENOXY SUBSTITUTED PROPYL DERIVATIVES USEFUL AS D4 ANTAGONISTS Aventis Pharmaceuticals Inc. (US) 2002-06-26 EP disclosed
WO-2001021597-A1 THERAPEUTIC QUINAZOLINE DERIVATIVES ASTRAZENECA AB (SE) 2001-03-29 WO disclosed
WO-2001019833-A1 THIENOISOXAZOLYL- AND THIENYLPYRRAZOLYL-PHENOXY SUBSTITUTED PROPYL DERIVATIVES USEFUL AS D4 ANTAGONISTS AVENTIS PHARMACEUTICALS, INC. (US) 2001-03-22 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-20070004695-A1 THIENOISOXAZOLYL-AND THIENYLPYRRAZOLYL PHENOXY SUBSTITUTED PROPYL DERIVATIVES USEFUL AS D4 ANTAGONISTS DRD4, DRD2, SLC6A3 TSHR 106/4885RXRA 858/4885TDP1 259/4885

“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.