SCHEMBL3304099

SCHEMBL3304099

CN(Cc1cc([N+](=O)[O-])ccc1OC(F)F)C(=O)OC(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.42
MAPT P10636 6/20 0.41
MEN1 O00255 5/20 0.41
KMT2A Q03164 5/20 0.41
LMNA P02545 3/20 0.41
HTT P42858 2/20 0.41
GAA P10253 1/20 0.41
XBP1 P17861 1/20 0.41
RAB9A P51151 1/20 0.41
CCR6 P51684 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
ITGA4 P13612 1/20 0.40
ITGB7 P26010 1/20 0.40
GLA P06280 1/20 0.39
POLB P06746 2/20 0.39
CETP P11597 1/20 0.38
AURKA O14965 1/20 0.38
RPS6KB1 P23443 1/20 0.38
CYP19A1 P11511 2/20 0.37

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
SCHEMBL13332067 0.87 ITGA4 (0.39) ALDH1A1MAPTLMNAITGA4ITGB7
SCHEMBL6682249 0.86 ALDH1A1 (0.48) ALDH1A1MAPTMEN1KMT2ALMNA
SCHEMBL16306994 0.86 ITGA4 (0.40) ALDH1A1MAPTLMNAGAAITGA4
SCHEMBL17705197 0.85 ITGA4 (0.43) ALDH1A1MAPTLMNAGAARAB9A
SCHEMBL3309669 0.85 AKR1C3 (0.39) ALDH1A1MAPTLMNAGAAITGA4
SCHEMBL17700744 0.85 ALDH1A1 (0.46) ALDH1A1MAPTMEN1KMT2ALMNA
SCHEMBL8164897 0.85 ALDH1A1 (0.44) ALDH1A1LMNAHTTGAAITGA4
SCHEMBL16307068 0.84 ITGA4 (0.40) ALDH1A1MAPTGAAITGA4ITGB7
SCHEMBL16307085 0.83 ITGA4 (0.35) ALDH1A1MEN1KMT2AHTTSMN1; SMN2
SCHEMBL8163578 0.82 ITGA4 (0.41) ALDH1A1MAPTLMNAGAARAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9657006-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-05-23 US disclosed
US-9657006-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-05-23 US disclosed
US-20160115159-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-04-28 US disclosed
US-20160115159-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-04-28 US disclosed
WO-2014201073-A9 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2015-10-08 WO disclosed
WO-2014201073-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2014-12-18 WO disclosed
US-8420830-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-16 US disclosed
US-8420830-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-16 US disclosed
US-8420830-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-16 US disclosed
US-20100113488-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2010-05-06 US disclosed
US-20100113488-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2010-05-06 US disclosed
EP-2102176-A2 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS Brystol-Myers Squibb Company (US) 2009-09-23 EP disclosed
WO-2008079836-A2 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-07-03 WO disclosed
WO-2008079836-A2 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-07-03 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 (2 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-20160115159-A1 MACROCYCLIC FACTOR VIIA INHIBITORS F7, F12, F5 ALDH1A1 2603/4885MAPT 4625/4885MEN1 1244/4885
US-20100113488-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F5 ALDH1A1 4067/4885MAPT 2666/4885MEN1 872/4885

“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.