SCHEMBL614857

SCHEMBL614857

C=C(OCC)c1cc2cn[nH]c2cc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 4/20 0.41
MAPT P10636 3/20 0.41
CYP3A4 P08684 3/20 0.41
LMNA P02545 2/20 0.41
POLB P06746 2/20 0.41
ALOX15 P16050 1/20 0.41
MAOB P27338 1/20 0.41
DHODH Q02127 1/20 0.41
SMN1; SMN2 Q16637 4/20 0.40
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
CYP1A2 P05177 2/20 0.40
CYP2C19 P33261 2/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
ALDH1A1 P00352 5/20 0.39
HPGD P15428 3/20 0.39
HSF1 Q00613 1/20 0.37
PIM1 P11309 2/20 0.36

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
SCHEMBL11484322 0.76 NOS1 (0.49) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL616794 0.74 NOS1 (0.44) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL1024276 0.74 NOS1 (0.53) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL11680975 0.73 MAPT (0.59) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL16024227 0.73 TRPA1 (0.47) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL1026662 0.72 NOS1 (0.54) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL29680531 0.72 NOS1 (0.54) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL26350901 0.72 MAPT (0.48) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL8436867 0.72 MAPT (0.44) NOS1MAPTCYP3A4LMNAPOLB
SCHEMBL28629877 0.71 NOS1 (0.53) NOS1MAPTCYP3A4LMNAPOLB

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
CN-107973809-B Macrocyclic compounds as factor XIA inhibitors 百时美施贵宝公司 2023-06-30 CN disclosed
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2023-02-23 US disclosed
US-11136327-B2 Macrocycles as factor XIA inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2021-10-05 US disclosed
EP-3786165-A1 SYNTHETIC INTERMEDIATES FOR PRODUCING MACROCYCLES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2021-03-03 EP disclosed
EP-2534154-B1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2020-08-05 EP disclosed
US-20200087312-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB (US) 2020-03-19 US disclosed
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-01-25 US disclosed
US-9802939-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-10-31 US disclosed
US-20150112058-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-04-23 US disclosed
US-8940720-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-01-27 US disclosed
EP-2534154-A1 MACROCYCLES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2012-12-19 EP disclosed
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-02-16 US disclosed
WO-2011100401-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-08-18 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 (6 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-20150112058-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 NOS1 3314/4885MAPT 326/4885CYP3A4 1109/4885
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 NOS1 3314/4885MAPT 326/4885CYP3A4 1109/4885
US-20200087312-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 NOS1 3314/4885MAPT 326/4885CYP3A4 1109/4885
US-11136327-B2 Macrocycles as factor XIA inhibitors TFPI, TFPI2, F11 NOS1 3314/4885MAPT 326/4885CYP3A4 1109/4885
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 NOS1 3314/4885MAPT 326/4885CYP3A4 1109/4885
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 NOS1 3314/4885MAPT 326/4885CYP3A4 1109/4885

“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.