SCHEMBL3861433

SCHEMBL3861433

CCS(=O)(=O)c1ccc(NC(=O)OCCc2c(C)cc(B(O)O)cc2C)cc1C#N

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 6/20 0.37
HPGD P15428 5/20 0.37
NPC1 O15118 5/20 0.37
RAB9A P51151 5/20 0.37
CYP1A2 P05177 3/20 0.37
CYP2C9 P11712 3/20 0.37
CYP2C19 P33261 3/20 0.37
ABCC9 O60706 1/20 0.36
ABCC8 Q09428 1/20 0.36
KCNJ11 Q14654 1/20 0.36
KCNJ8 Q15842 1/20 0.36
NLRP3 Q96P20 1/20 0.34
EGFR P00533 1/20 0.34
ALDH1A1 P00352 4/20 0.33
KDM4E B2RXH2 2/20 0.33
HSD17B10 Q99714 2/20 0.33
HTT P42858 2/20 0.33
GLA P06280 1/20 0.33
KMT2A Q03164 1/20 0.33
CASP3 P42574 1/20 0.33

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
SCHEMBL3857554 0.89 SMN1; SMN2 (0.36) SMN1; SMN2HPGDNPC1RAB9ACYP1A2
SCHEMBL3860405 0.89 EGFR (0.40) SMN1; SMN2HPGDNPC1RAB9ACYP1A2
SCHEMBL3863276 0.87 MGLL (0.39) SMN1; SMN2HPGDNPC1RAB9ACYP1A2
SCHEMBL3857277 0.79 EGFR (0.41) SMN1; SMN2HPGDNPC1RAB9ACYP1A2
SCHEMBL3865116 0.79 MGLL (0.40) ABCC9ABCC8KCNJ11KCNJ8EGFR
SCHEMBL3858822 0.76 ALDH1A1 (0.37) SMN1; SMN2CYP1A2CYP2C9CYP2C19ABCC9
SCHEMBL13683277 0.72 EGFR (0.40) SMN1; SMN2HPGDNPC1RAB9ACYP1A2
SCHEMBL13631380 0.72 HPGD (0.38) SMN1; SMN2HPGDNPC1RAB9ACYP1A2
SCHEMBL2542795 0.72 ALDH1A1 (0.56) HPGDCYP2C19ABCC9ABCC8KCNJ11
SCHEMBL3860624 0.72 HDAC3 (0.40) SMN1; SMN2NPC1RAB9AABCC9ABCC8

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 9 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
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 3845/4885HPGD 3525/4885NPC1 3227/4885
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 SMN1; SMN2 3845/4885HPGD 3525/4885NPC1 3227/4885

“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.