SCHEMBL2590133

SCHEMBL2590133

COc1cc(C(=O)OCc2ccccc2)ccc1Br

nearest known ligand 0.56

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 5/20 0.56
LMNA P02545 3/20 0.56
MAPT P10636 3/20 0.56
SMN1; SMN2 Q16637 3/20 0.56
NPC1 O15118 3/20 0.56
ALDH1A1 P00352 2/20 0.56
KMT2A Q03164 2/20 0.55
SLC6A2 P23975 1/20 0.55
SLC6A3 Q01959 1/20 0.55
TDP1 Q9NUW8 1/20 0.55
HPGD P15428 3/20 0.52
SMPD1 P17405 1/20 0.52
HDAC1 Q13547 1/20 0.52
HDAC8 Q9BY41 1/20 0.52
HDAC6 Q9UBN7 1/20 0.52
L3MBTL1 Q9Y468 1/20 0.49
HTT P42858 2/20 0.48
GAA P10253 1/20 0.48
HSD17B2 P37059 1/20 0.47

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
SCHEMBL20482380 0.87 KMT2A (0.57) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL17769825 0.87 MAPT (0.61) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL8886989 0.84 HSD17B2 (0.67) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL6287009 0.84 KMT2A (0.64) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL380937 0.83 KMT2A (0.55) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL2087641 0.83 NPC1 (0.71) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL873776 0.83 SMPD1 (0.70) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL3919885 0.83 KMT2A (0.58) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL30901986 0.82 TDP1 (0.54) RAB9ALMNAMAPTSMN1; SMN2NPC1
SCHEMBL5332908 0.82 KMT2A (0.57) RAB9ALMNAMAPTSMN1; SMN2NPC1

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 32 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170145011-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMA (US) 2017-05-25 US disclosed
US-9511067-B2 Substituted spiro[piperidine-4,1'-pyrrolo[1,2-a]pyrazine]s as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-12-06 US disclosed
CN-106008504-A Pyrrolopyrazine-spirocyclic piperidine amides as modulators of ion channels 沃泰克斯药物股份有限公司 2016-10-12 CN disclosed
EP-3056495-A1 PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS Vertex Pharmaceuticals Inc. (US) 2016-08-17 EP disclosed
EP-2595989-B1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMA (US) 2016-07-13 EP disclosed
EP-2595989-B1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMA (US) 2016-07-13 EP disclosed
US-9365588-B2 Benzoxazines as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-06-14 US disclosed
US-9365588-B2 Benzoxazines as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-06-14 US disclosed
US-9365588-B2 Benzoxazines as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-06-14 US disclosed
CN-103403004-B Pyrrolopyrazine-spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMACEUTICALS INC. (US) 2016-06-01 CN disclosed
EP-2595989-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS Vertex Pharmaceuticals Incorporated (US) 2013-05-29 EP disclosed
WO-2013067248-A1 BENZOXAZINES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-05-10 WO disclosed
WO-2013067248-A1 BENZOXAZINES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-05-10 WO disclosed
WO-2012106499-A1 PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-08-09 WO disclosed
US-20120196869-A1 PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED 2012-08-02 US disclosed
US-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-15 US disclosed
US-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-15 US disclosed
US-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-15 US disclosed
WO-2011140425-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-11-10 WO disclosed
WO-2011140425-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-11-10 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 (3 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-20170145011-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels KCNJ2, KCNJ5, KCNJ1 RAB9A 2212/4885LMNA 3281/4885MAPT 2311/4885
US-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS KCNJ2, TRPV1, KCNJ1 RAB9A 1457/4885LMNA 1848/4885MAPT 2574/4885
US-20120196869-A1 PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS KCNJ2, KCNJ5, KCNJ1 RAB9A 2212/4885LMNA 3281/4885MAPT 2311/4885

“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.