SCHEMBL2054593

SCHEMBL2054593

CC(C)(C)c1ccc2[nH]c(=O)cc(C(=O)O)c2c1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 6/20 0.61
ALDH1A1 P00352 5/20 0.61
TDP1 Q9NUW8 2/20 0.61
POLB P06746 2/20 0.61
GAA P10253 1/20 0.61
L3MBTL1 Q9Y468 1/20 0.61
KIF11 P52732 4/20 0.52
HTT P42858 1/20 0.47
GABRA1 P14867 1/20 0.44
GABRG2 P18507 1/20 0.44
GABRB3 P28472 1/20 0.44
GABRA5 P31644 1/20 0.44
GABRA3 P34903 1/20 0.44
GABRA2 P47869 1/20 0.44
GABRA4 P48169 1/20 0.44
GABRA6 Q16445 1/20 0.44
MAPT P10636 1/20 0.44
PKM P14618 1/20 0.44
GHSR Q92847 1/20 0.42
RXFP1 Q9HBX9 1/20 0.41

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
SCHEMBL2054578 0.87 KIF11 (0.46) KDM4EALDH1A1TDP1POLBGAA
SCHEMBL2054591 0.84 KMT2A (0.46) KDM4EALDH1A1TDP1POLBGAA
SCHEMBL2054592 0.84 KIF11 (0.44) KDM4EALDH1A1TDP1POLBGAA
SCHEMBL13604614 0.84 KIF11 (0.55) KDM4EALDH1A1TDP1POLBGAA
SCHEMBL2054579 0.80 ALDH1A1 (0.54) KDM4EALDH1A1TDP1GAAKIF11
SCHEMBL7429885 0.80 KDM4E (0.66) KDM4EALDH1A1TDP1POLBGAA
SCHEMBL2054605 0.80 F7 (0.58) KDM4EALDH1A1TDP1KIF11KMT2A
SCHEMBL2056354 0.79 LMNA (0.59) KDM4EALDH1A1GAAKIF11GABRA1
SCHEMBL18642003 0.78 KIF11 (0.55) KDM4EALDH1A1TDP1POLBGAA
SCHEMBL28982768 0.78 KDM4E (0.63) KDM4EALDH1A1TDP1POLBGAA

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 11 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-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-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-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 (5 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-20080161373-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 KDM4E 698/4885ALDH1A1 1874/4885TDP1 1342/4885
US-20090253766-A1 THIOPHENE DERIVATIVES AS FACTOR XIA INHIBITORS TFPI, F12, F11 KDM4E 1154/4885ALDH1A1 2061/4885TDP1 343/4885
US-20090181983-A1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS TFPI, F11, F12 KDM4E 1947/4885ALDH1A1 3910/4885TDP1 1391/4885
US-20100022506-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 KDM4E 698/4885ALDH1A1 1874/4885TDP1 1342/4885
US-20110028446-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 KDM4E 698/4885ALDH1A1 1874/4885TDP1 1342/4885

“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.