SCHEMBL13331128

SCHEMBL13331128

CCOC(=O)C[C@@H](NC(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.59

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.59
KDM4E B2RXH2 2/20 0.59
LMNA P02545 2/20 0.59
MAPT P10636 1/20 0.54
L3MBTL1 Q9Y468 3/20 0.53
HPGD P15428 1/20 0.53
HTT P42858 2/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
RAB9A P51151 1/20 0.46
CYP26A1 O43174 1/20 0.46
PDE1C Q14123 1/20 0.46
CYP3A4 P08684 1/20 0.45
CYP2D6 P10635 1/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
FFAR1 O14842 1/20 0.44
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44

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
SCHEMBL8240159 1.00 ALDH1A1 (0.59) ALDH1A1KDM4ELMNAMAPTL3MBTL1
SCHEMBL13619485 1.00 ALDH1A1 (0.59) ALDH1A1KDM4ELMNAMAPTL3MBTL1
SCHEMBL6648096 0.92 L3MBTL1 (0.51) ALDH1A1KDM4ELMNAMAPTL3MBTL1
SCHEMBL3863271 0.89 HTT (0.54) ALDH1A1KDM4ELMNAL3MBTL1HTT
SCHEMBL3863275 0.89 HTT (0.54) ALDH1A1KDM4ELMNAL3MBTL1HTT
SCHEMBL6135483 0.85 CASP1 (0.54) ALDH1A1LMNACYP3A4CYP2D6CYP2C9
SCHEMBL7197279 0.85 ALDH1A1 (0.67) ALDH1A1KDM4ELMNAMAPTL3MBTL1
SCHEMBL2973338 0.84 ALDH1A1 (0.56) ALDH1A1KDM4ELMNAMAPTL3MBTL1
SCHEMBL16306938 0.84 LMNA (0.58) ALDH1A1KDM4ELMNAMAPTL3MBTL1
SCHEMBL7192146 0.84 ALDH1A1 (0.61) ALDH1A1KDM4ELMNAMAPTL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2007-09-06 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 (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-20100113488-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F5 ALDH1A1 4067/4885KDM4E 2592/4885LMNA 159/4885
US-20090281139-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 ALDH1A1 4184/4885KDM4E 2668/4885LMNA 217/4885
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 ALDH1A1 4184/4885KDM4E 2668/4885LMNA 217/4885

“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.