SCHEMBL1107015

SCHEMBL1107015

COC(=O)COc1cc(N2CCNCC2)ccc1Br

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 3/20 0.45
CHRNA4 P43681 3/20 0.45
PTGDR Q13258 1/20 0.45
ADRB1 P08588 4/20 0.41
HTR1A P08908 2/20 0.40
HTR3E A5X5Y0 1/20 0.40
HTR3B O95264 1/20 0.40
HTR3A P46098 1/20 0.40
HTR3D Q70Z44 1/20 0.40
HTR3C Q8WXA8 1/20 0.40
SIGMAR1 Q99720 1/20 0.40
HTR1D P28221 1/20 0.40
HTR1B P28222 1/20 0.40
ALK Q9UM73 4/20 0.40
RAB9A P51151 1/20 0.39
EGFR P00533 1/20 0.39
HTR7 P34969 1/20 0.39

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
SCHEMBL7360171 0.89 ADRB1 (0.43) CHRNB2CHRNA4ADRB1HTR1AHTR3E
SCHEMBL1107020 0.86 CHRNB2 (0.46) CHRNB2CHRNA4ADRB1HTR1AHTR3E
SCHEMBL1107049 0.86 ADRB1 (0.51) PTGDRADRB1HTR1AHTR3EHTR3B
SCHEMBL16788139 0.84 PTGDR (0.47) PTGDRADRB1HTR1AHTR3EHTR3B
SCHEMBL1107022 0.84 KMT2A (0.50) ADRB1HTR1AHTR3EHTR3BHTR3A
SCHEMBL1107055 0.83 HTR6 (0.43) CHRNB2CHRNA4ADRB1HTR1AHTR3E
SCHEMBL1107056 0.82 HTR7 (0.51) PTGDRADRB1HTR1AHTR7
SCHEMBL1115184 0.82 PTGDR (0.47) PTGDRADRB1ALKRAB9A
SCHEMBL1107065 0.82 PTGDR (0.49) PTGDRADRB1HTR1AHTR3EHTR3B
SCHEMBL1106993 0.82 HTR6 (0.49) PTGDRALKEGFR

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-9440938-B2 Sulfonamide derivative having PGD2 receptor antagonistic activity SHIONOGI & CO., LTD. (JP) 2016-09-13 US disclosed
US-9440938-B2 Sulfonamide derivative having PGD2 receptor antagonistic activity SHIONOGI & CO., LTD. (JP) 2016-09-13 US disclosed
US-20150158833-A1 SULFONAMIDE DERIVATIVE HAVING PGD2 RECEPTOR ANTAGONISTIC ACTIVITY SHIONOGI & CO (JP) 2015-06-11 US disclosed
US-20150158833-A1 SULFONAMIDE DERIVATIVE HAVING PGD2 RECEPTOR ANTAGONISTIC ACTIVITY SHIONOGI & CO (JP) 2015-06-11 US disclosed
US-8153793-B2 Sulfonamide derivative having PGD2 receptor antagonistic activity SHIONOGI & CO., LTD. (JP) 2012-04-10 US disclosed
US-8153793-B2 Sulfonamide derivative having PGD2 receptor antagonistic activity SHIONOGI & CO., LTD. (JP) 2012-04-10 US disclosed
EP-2407453-A1 PGD2 receptor antagonist Shionogi & Co., Ltd. (JP) 2012-01-18 EP disclosed
EP-2407459-A1 Synthetic intermediate in the production of a sulfonamide derivative having PGD2 receptor antagonistic activity Shionogi & Co., Ltd. (JP) 2012-01-18 EP disclosed
EP-1939175-A1 SULFONAMIDE DERIVATIVE HAVING PGD2 RECEPTOR ANTAGONISTIC ACTIVITY Shionogi&Co., Ltd. (JP) 2008-07-02 EP 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-20150158833-A1 SULFONAMIDE DERIVATIVE HAVING PGD2 RECEPTOR ANTAGONISTIC ACTIVITY PTGDR, PTGDR2, CNR2 CHRNB2 918/4885CHRNA4 1184/4885PTGDR 1/4885

“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.