SCHEMBL81981

SCHEMBL81981

O=[N+]([O-])c1cccc(CCCBr)c1

nearest known ligand 0.59

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.59
SIGMAR1 Q99720 2/20 0.56
LMNA P02545 2/20 0.53
CYP1A2 P05177 1/20 0.51
CYP2D6 P10635 1/20 0.51
CYP2C9 P11712 1/20 0.51
CYP2C19 P33261 1/20 0.51
ALDH1A1 P00352 5/20 0.49
MEN1 O00255 2/20 0.48
KMT2A Q03164 2/20 0.48
NPC1 O15118 1/20 0.48
RAB9A P51151 1/20 0.48
HPGD P15428 1/20 0.48
TRPV1 Q8NER1 1/20 0.46
ACHE P22303 1/20 0.46
TDP1 Q9NUW8 1/20 0.46
ALOX15 P16050 1/20 0.46
POLB P06746 1/20 0.46
MAPT P10636 1/20 0.46

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
SCHEMBL28087019 0.95 TSHR (0.57) TSHRSIGMAR1LMNACYP1A2CYP2D6
SCHEMBL8208661 0.93 TSHR (0.56) TSHRSIGMAR1LMNACYP1A2CYP2D6
SCHEMBL850312 0.89 TSHR (0.62) TSHRSIGMAR1LMNACYP1A2CYP2D6
SCHEMBL29531585 0.89 TSHR (0.62) TSHRSIGMAR1LMNACYP1A2CYP2D6
Bromide SCHEMBL20258220 0.88 TSHR (0.61) TSHRSIGMAR1LMNACYP1A2CYP2D6
SCHEMBL8867687 0.84 TSHR (0.61) TSHRSIGMAR1LMNACYP1A2CYP2D6
SCHEMBL7328646 0.83 TSHR (0.59) TSHRSIGMAR1LMNACYP1A2CYP2D6
SCHEMBL9172279 0.83 TSHR (0.59) TSHRSIGMAR1LMNACYP1A2CYP2D6
SCHEMBL1935375 0.83 TSHR (0.69) TSHRSIGMAR1LMNACYP1A2CYP2D6
SCHEMBL9172285 0.83 TSHR (0.59) TSHRSIGMAR1LMNACYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11535647-B2 Peptide purification method using sulfonate compound NAGASE & CO., LTD. (JP) 2022-12-27 US disclosed
US-20220144888-A1 PEPTIDE PURIFICATION METHOD USING SULFONATE COMPOUND NAGASE & CO., LTD. (JP) 2022-05-12 US disclosed
EP-2168944-B1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2016-05-11 EP disclosed
US-8729110-B1 2-thio-1,3,4-oxadiazoles derivatives as sphingosine-1 phosphate receptors modulators ALLERGAN, INC. (US) 2014-05-20 US disclosed
US-20140135291-A1 2-THIO-1,3,4-OXADIAZOLES DERIVATIVES AS SPHINGOSINE-1 PHOSPHATE RECEPTORS MODULATORS ALLERGAN, INC. (US) 2014-05-15 US disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
EP-2168944-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF Mitsubishi Tanabe Pharma Corporation (JP) 2010-03-31 EP disclosed
US-4618683-A Tetrahydro-6,7-dimethoxy-1H-benz[e]isoinodolines useful in the treatment of hypertension and as sedatives ABBOTT LABORATORIES (US) 1986-10-21 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 (4 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-20220144888-A1 PEPTIDE PURIFICATION METHOD USING SULFONATE COMPOUND VIP, IAPP, RPS27A TSHR 1129/4885SIGMAR1 4206/4885LMNA 4259/4885
US-20140135291-A1 2-THIO-1,3,4-OXADIAZOLES DERIVATIVES AS SPHINGOSINE-1 PHOSPHATE RECEPTORS MODULATORS S1PR3, S1PR1, S1PR2 TSHR 66/4885SIGMAR1 29/4885LMNA 4679/4885
US-11535647-B2 Peptide purification method using sulfonate compound VIP, IAPP, RPS27A TSHR 1129/4885SIGMAR1 4206/4885LMNA 4259/4885
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF HLA-B, HLA-A, HLA-C TSHR 1310/4885SIGMAR1 2080/4885LMNA 4378/4885

“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.