SCHEMBL16974773

SCHEMBL16974773

O=[N+]([O-])c1cnn(C2CC2(F)F)c1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2 P00734 2/20 0.37
PLAU P00749 2/20 0.37
ELANE P08246 2/20 0.37
GAA P10253 2/20 0.35
MGAM O43451 1/20 0.35
SI P14410 1/20 0.35
MGAM2 Q2M2H8 1/20 0.35
KDM1A O60341 1/20 0.35
ALDH1A1 P00352 3/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
MAPT P10636 3/20 0.32
MEN1 O00255 2/20 0.32
KMT2A Q03164 2/20 0.32
RECQL P46063 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
RXFP1 Q9HBX9 1/20 0.31
GABRA1 P14867 1/20 0.31
GABRB2 P47870 1/20 0.31

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
SCHEMBL23612179 0.83 F2 (0.36) F2PLAUELANEGAAMGAM
SCHEMBL21850242 0.82 TLR8 (0.35) F2PLAUELANEGAAMGAM
SCHEMBL16985537 0.81 GAA (0.33) F2PLAUELANEGAAMGAM
SCHEMBL16985551 0.80 F2 (0.33) F2PLAUELANEGAAMGAM
SCHEMBL18283692 0.77 GSK3B (0.35) F2PLAUELANEGAAMGAM
SCHEMBL174612 0.76 F2 (0.41) F2PLAUELANEGAAMGAM
SCHEMBL23612281 0.76 F2 (0.35) F2PLAUELANEGAAMGAM
SCHEMBL23612219 0.76 MPO (0.36) F2PLAUELANEGAAMGAM
SCHEMBL17199541 0.74 F2 (0.35) F2PLAUELANEGAAMGAM
SCHEMBL16985313 0.74 GABRA1 (0.38) F2PLAUELANEGAAALDH1A1

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
US-10273236-B2 Macrocyclic factor XIa inhibitors bearing heterocyclic groups BRISTOL-MYERS SQUIBB (US) 2019-04-30 US disclosed
US-10273236-B2 Macrocyclic factor XIa inhibitors bearing heterocyclic groups BRISTOL-MYERS SQUIBB (US) 2019-04-30 US disclosed
CN-106459051-B Macrocyclic FXIA Inhibitors Containing Heterocyclic Groups 百时美施贵宝公司 2018-10-16 CN disclosed
US-20180222907-A1 MACROCYCLIC FACTOR XIA INHIBITORS BEARING HETEROCYCLIC GROUPS BRISTOL MYERS SQUIBB CO (US) 2018-08-09 US disclosed
US-20180222907-A1 MACROCYCLIC FACTOR XIA INHIBITORS BEARING HETEROCYCLIC GROUPS BRISTOL MYERS SQUIBB CO (US) 2018-08-09 US disclosed
US-20180222907-A1 MACROCYCLIC FACTOR XIA INHIBITORS BEARING HETEROCYCLIC GROUPS BRISTOL MYERS SQUIBB CO (US) 2018-08-09 US disclosed
US-20170342071-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL MYERS SQUIBB CO (US) 2017-11-30 US disclosed
US-20170342071-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL MYERS SQUIBB CO (US) 2017-11-30 US disclosed
US-20170342071-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL MYERS SQUIBB CO (US) 2017-11-30 US disclosed
EP-3099688-B1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL MYERS SQUIBB CO (US) 2017-10-18 EP disclosed
EP-3099688-B1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL MYERS SQUIBB CO (US) 2017-10-18 EP disclosed
US-20170057961-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL-MYERS SQUIBB COMPANY (US) 2017-03-02 US disclosed
US-20170057961-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL-MYERS SQUIBB COMPANY (US) 2017-03-02 US disclosed
US-20170057961-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL-MYERS SQUIBB COMPANY (US) 2017-03-02 US disclosed
CN-106459051-A Macrocyclic FXIA Inhibitors Containing Heterocyclic Groups 百时美施贵宝公司 2017-02-22 CN disclosed
EP-3099688-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES Bristol-Myers Squibb Company (US) 2016-12-07 EP disclosed
WO-2015116882-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL-MYERS SQUIBB COMPANY (US) 2015-08-06 WO disclosed
WO-2015116882-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES BRISTOL-MYERS SQUIBB COMPANY (US) 2015-08-06 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 (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-20170057961-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES TFPI, TFPI2, F2 F2 3/4885PLAU 38/4885ELANE 182/4885
US-20170342071-A1 MACROCYCLIC FACTOR XIA INHIBITORS CONDENSED WITH HETEROCYCLES TFPI, TFPI2, F2 F2 3/4885PLAU 38/4885ELANE 182/4885
US-20180222907-A1 MACROCYCLIC FACTOR XIA INHIBITORS BEARING HETEROCYCLIC GROUPS TFPI, TFPI2, F11 F2 5/4885PLAU 29/4885ELANE 152/4885
US-10273236-B2 Macrocyclic factor XIa inhibitors bearing heterocyclic groups TFPI, TFPI2, F11 F2 5/4885PLAU 29/4885ELANE 152/4885

“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.