SCHEMBL3860971

SCHEMBL3860971

C[C@@H](C(=O)O)c1ccc(Br)cc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 9/20 0.61
PTGS1 P23219 8/20 0.57
AKR1C3 P42330 7/20 0.57
AKR1C2 P52895 6/20 0.57
CYP2C9 P11712 4/20 0.57
LMNA P02545 3/20 0.57
CXCR1 P25024 2/20 0.57
CXCR2 P25025 2/20 0.57
ALOX5 P09917 2/20 0.57
SLC22A6 Q4U2R8 2/20 0.57
TSHR P16473 2/20 0.57
ALB P02768 1/20 0.57
ESR1 P03372 1/20 0.57
RARB P10826 1/20 0.57
ADRB3 P13945 1/20 0.57
NFKB1 P19838 1/20 0.57
HTR2A P28223 1/20 0.57
NR1I3 Q14994 1/20 0.57
CXCL8 P10145 1/20 0.57
BLM P54132 1/20 0.57

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
SCHEMBL421564 1.00 PTGS2 (0.61) PTGS2PTGS1AKR1C3AKR1C2CYP2C9
SCHEMBL5149430 1.00 PTGS2 (0.61) PTGS2PTGS1AKR1C3AKR1C2CYP2C9
SCHEMBL59197 0.88 PTGS2 (0.74) PTGS2PTGS1AKR1C3AKR1C2CYP2C9
SCHEMBL12280124 0.86 CYP1A2 (0.55) PTGS2PTGS1AKR1C3AKR1C2CYP2C9
SCHEMBL29041281 0.86 PTGS2 (0.47) PTGS2PTGS1AKR1C3AKR1C2CYP2C9
SCHEMBL4484070 0.84 CYP1A2 (0.52) PTGS2LMNAALOX5TSHRCYP1A2
SCHEMBL1290070 0.83 CYP1A2 (0.47) PTGS2PTGS1AKR1C3AKR1C2CYP2C9
SCHEMBL15706610 0.83 PTGS2 (0.57) PTGS2PTGS1AKR1C3AKR1C2CYP2C9
SCHEMBL6551674 0.81 PTGS2 (0.65) PTGS2PTGS1AKR1C3AKR1C2CYP2C9
SCHEMBL917093 0.81 PTGS2 (0.87) PTGS2PTGS1AKR1C3AKR1C2CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1971582-B1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL MYERS SQUIBB CO (US) 2012-10-10 EP disclosed
CN-101389613-B Macrocyclic factor viia inhibitors useful as anticoagulants BRISTOL MYERS SQUIBB CO 2011-10-12 CN disclosed
US-20090281139-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2009-11-12 US disclosed
US-20090281139-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2009-11-12 US disclosed
US-20090281139-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2009-11-12 US disclosed
US-7592331-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-22 US disclosed
US-7592331-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-22 US disclosed
US-7592331-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-22 US disclosed
EP-1844001-B1 METABOLITES OF 2-ARYLPROPIONIC ACID DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM DOMPE PHA R MA SPA RES & MFG (IT) 2009-06-10 EP disclosed
US-20090131441-A1 Metabolites Of 2-Arylpropionic Acid Derivatives And Pharmaceutical Compositions Containing Them DOMPE PHAR.R.MA S.P.A. (IT) 2009-05-21 US disclosed
CN-101389613-A Macrocyclic factor viia inhibitors useful as anticoagulants BRISTOL MYERS SQUIBB CO (US) 2009-03-18 CN disclosed
CN-101146764-A Metabolites of 2-arylpropionic acid derivatives and pharmaceutical compositions containing them DOMPE PHA R MA SPA RES & MFG (IT) 2008-03-19 CN disclosed
EP-1844001-A1 METABOLITES OF 2-ARYLPROPIONIC ACID DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM DOMPE' pha.r.ma s.p.a. (IT) 2007-10-17 EP disclosed
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2007-09-06 US disclosed
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2007-09-06 US disclosed
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2007-09-06 US disclosed
WO-2007076431-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-07-05 WO disclosed
WO-2006079624-A1 METABOLITES OF 2-ARYLPROPIONIC ACID DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM DOMPE' PHA.R.MA. S.P.A. (IT) 2006-08-03 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-20090281139-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 PTGS2 3556/4885PTGS1 2718/4885AKR1C3 669/4885
US-20090131441-A1 Metabolites Of 2-Arylpropionic Acid Derivatives And Pharmaceutical Compositions Containing Them CXCR2, CXCR3, MMP8 PTGS2 80/4885PTGS1 72/4885AKR1C3 584/4885
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 PTGS2 3556/4885PTGS1 2718/4885AKR1C3 669/4885

“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.