SCHEMBL2054587

SCHEMBL2054587

CNC(=O)c1cc(C(C)(C)C)ccc1N

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 3/20 0.46
NR1H4 Q96RI1 2/20 0.46
HDAC1 Q13547 9/20 0.46
BRAF P15056 8/20 0.46
HDAC3 O15379 5/20 0.46
HDAC4 P56524 5/20 0.46
HDAC7 Q8WUI4 5/20 0.46
HDAC2 Q92769 5/20 0.46
HDAC10 Q969S8 5/20 0.46
HDAC11 Q96DB2 5/20 0.46
HDAC8 Q9BY41 5/20 0.46
HDAC6 Q9UBN7 5/20 0.46
HDAC9 Q9UKV0 5/20 0.46
HDAC5 Q9UQL6 5/20 0.46
MEN1 O00255 1/20 0.46
ALDH1A1 P00352 1/20 0.46
GAA P10253 1/20 0.46
MAPT P10636 1/20 0.46
PKM P14618 1/20 0.46
RECQL P46063 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
SCHEMBL26795951 0.86 ALDH1A1 (0.50) EPHX2NR1H4HDAC1MEN1ALDH1A1
SCHEMBL2184572 0.85 CFTR (0.54) HDAC1BRAFHDAC3HDAC4HDAC7
SCHEMBL30223377 0.85 CFTR (0.54) HDAC1BRAFHDAC3HDAC4HDAC7
SCHEMBL14934131 0.82 BRAF (0.44) HDAC1BRAFHDAC3HDAC4HDAC7
SCHEMBL25800159 0.81 NR1H4 (0.47) EPHX2NR1H4HDAC1MEN1ALDH1A1
SCHEMBL1827375 0.80 KMT2A (0.57) NR1H4MEN1ALDH1A1GAAMAPT
SCHEMBL2054594 0.80 ALDH1A1 (0.50) EPHX2NR1H4MEN1ALDH1A1GAA
SCHEMBL14803473 0.79 GAA (0.53) EPHX2NR1H4HDAC1MEN1GAA
SCHEMBL19194874 0.79 TDP1 (0.64) EPHX2NR1H4HDAC1TDP1RAB9A
SCHEMBL2054575 0.79 ALDH1A1 (0.58) MEN1ALDH1A1GAAMAPTPKM

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-8466295-B2 Thiophene derivatives as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-06-18 US disclosed
US-8410155-B2 Arylpropionamide, arylacrylamide, arylpropynamide, or arylmethylurea analogs as factor XIA inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-02 US disclosed
US-20120270853-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-10-25 US disclosed
US-8252830-B2 Arylpropionamide, arylacrylamide, arylpropynamide, or arylmethylurea analogs as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-08-28 US disclosed
US-8163749-B2 Six-membered heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-24 US disclosed
US-20110028446-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2011-02-03 US disclosed
US-7842708-B2 Arylpropionamide, arylacrylamide, arylpropynamide, or arylmethylurea analogs as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-30 US disclosed
US-20100022506-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-01-28 US disclosed
US-20100016316-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-01-21 US disclosed
US-7626039-B2 Arylpropionamide, arylacrylamide, ayrlpropynamide, or arylmethylurea analogs as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2009-12-01 US disclosed
US-20090253766-A1 THIOPHENE DERIVATIVES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US disclosed
US-20090181983-A1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL -MEYERS SQUIBB COMPANY 2009-07-16 US disclosed
US-20080161373-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB CO. 2008-07-03 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 (7 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-20120270853-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 EPHX2 396/4885NR1H4 3166/4885HDAC1 1092/4885
US-20080161373-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 EPHX2 396/4885NR1H4 3166/4885HDAC1 1092/4885
US-20100016316-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS F12, TFPI, F11 EPHX2 404/4885NR1H4 2447/4885HDAC1 1151/4885
US-20090253766-A1 THIOPHENE DERIVATIVES AS FACTOR XIA INHIBITORS TFPI, F12, F11 EPHX2 1466/4885NR1H4 3404/4885HDAC1 1045/4885
US-20090181983-A1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS TFPI, F11, F12 EPHX2 712/4885NR1H4 1633/4885HDAC1 873/4885
US-20100022506-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 EPHX2 396/4885NR1H4 3166/4885HDAC1 1092/4885
US-20110028446-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 EPHX2 396/4885NR1H4 3166/4885HDAC1 1092/4885

“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.