SCHEMBL3857554

SCHEMBL3857554

CCS(=O)(=O)c1ccc(NC(=O)OCCc2ccc(B(O)O)cc2C)cc1C#N

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 4/20 0.36
NPC1 O15118 3/20 0.36
RAB9A P51151 3/20 0.36
HPGD P15428 3/20 0.36
CYP1A2 P05177 2/20 0.36
CYP2C9 P11712 2/20 0.36
CYP2C19 P33261 2/20 0.36
ABCC9 O60706 1/20 0.35
ABCC8 Q09428 1/20 0.35
KCNJ11 Q14654 1/20 0.35
KCNJ8 Q15842 1/20 0.35
NLRP3 Q96P20 1/20 0.33
EGFR P00533 1/20 0.33
HTT P42858 2/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2D6 P10635 1/20 0.33
ALDH1A1 P00352 4/20 0.32
KMT2A Q03164 2/20 0.32
LMNA P02545 2/20 0.32
MAPT P10636 2/20 0.32

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
SCHEMBL3861433 0.89 SMN1; SMN2 (0.37) SMN1; SMN2NPC1RAB9AHPGDCYP1A2
SCHEMBL3857277 0.87 EGFR (0.41) SMN1; SMN2NPC1RAB9AHPGDCYP1A2
SCHEMBL3863276 0.87 MGLL (0.39) SMN1; SMN2NPC1RAB9AHPGDCYP1A2
SCHEMBL3858822 0.85 ALDH1A1 (0.37) SMN1; SMN2CYP1A2CYP2C9CYP2C19ABCC9
SCHEMBL3860405 0.79 EGFR (0.40) SMN1; SMN2NPC1RAB9AHPGDCYP1A2
SCHEMBL3856271 0.79 ENPP2 (0.41) SMN1; SMN2NPC1RAB9AHPGDCYP1A2
SCHEMBL3865116 0.77 MGLL (0.40) ABCC9ABCC8KCNJ11KCNJ8EGFR
SCHEMBL3860624 0.74 HDAC3 (0.40) SMN1; SMN2NPC1RAB9AABCC9ABCC8
SCHEMBL13631461 0.72 NPC1 (0.38) SMN1; SMN2NPC1RAB9AHPGDCYP1A2
SCHEMBL3856675 0.72 DRD4 (0.40) SMN1; SMN2CYP1A2CYP2C9CYP2C19EGFR

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 10 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-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-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
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 SMN1; SMN2 3845/4885NPC1 3227/4885RAB9A 572/4885
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 SMN1; SMN2 3845/4885NPC1 3227/4885RAB9A 572/4885

“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.