SCHEMBL3859313

SCHEMBL3859313

CCS(=O)(=O)c1ccc(NC(=O)N(C)CCc2ccc(Br)cc2)cc1C#N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.44
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
CA9 Q16790 1/20 0.44
NPY5R Q15761 1/20 0.41
ROCK1 Q13464 2/20 0.40
ROCK2 O75116 1/20 0.40
ABCC9 O60706 1/20 0.36
ABCC8 Q09428 1/20 0.36
KCNJ11 Q14654 1/20 0.36
KCNJ8 Q15842 1/20 0.36
MEN1 O00255 3/20 0.35
KMT2A Q03164 3/20 0.35
ALDH1A1 P00352 2/20 0.35
MAPT P10636 2/20 0.35
HRH3 Q9Y5N1 1/20 0.35
NAMPT P43490 1/20 0.35
TDP1 Q9NUW8 1/20 0.34
RORC P51449 1/20 0.34
TAAR1 Q96RJ0 1/20 0.34

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
SCHEMBL3858613 0.88 CA12 (0.45) CA12CA1CA2CA9NPY5R
SCHEMBL13683265 0.83 CA12 (0.44) CA12CA1CA2CA9NPY5R
SCHEMBL3857627 0.82 MEN1 (0.48) MEN1KMT2AALDH1A1MAPTTDP1
SCHEMBL3865116 0.81 MGLL (0.40) ABCC9ABCC8KCNJ11KCNJ8MEN1
SCHEMBL3857279 0.77 ABCC9 (0.39) ABCC9ABCC8KCNJ11KCNJ8MEN1
SCHEMBL3868137 0.77 CA12 (0.51) CA12CA1CA2CA9NPY5R
SCHEMBL2542795 0.74 ALDH1A1 (0.56) ABCC9ABCC8KCNJ11KCNJ8KMT2A
SCHEMBL13631455 0.72 HDAC1 (0.42) CA12CA1CA2CA9MEN1
SCHEMBL3856675 0.71 DRD4 (0.40) MEN1KMT2AALDH1A1MAPTTDP1
SCHEMBL3866247 0.71 PPARG (0.49) CA12CA1CA2CA9MEN1

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 7 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
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
EP-1971582-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS Brystol-Myers Squibb Company (US) 2008-09-24 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
WO-2007076431-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-07-05 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-20090281139-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 CA12 2575/4885CA1 2421/4885CA2 2993/4885
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 CA12 2575/4885CA1 2421/4885CA2 2993/4885

“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.