SCHEMBL3984137

SCHEMBL3984137

NCc1cc(-c2ccc(Nc3ccccn3)cc2)no1

nearest known ligand 0.58

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 4/20 0.58
CYP2C9 P11712 2/20 0.49
CYP2C19 P33261 2/20 0.49
CYP2E1 P05181 1/20 0.49
CYP2A6 P11509 1/20 0.49
CYP2B6 P20813 1/20 0.49
RAB9A P51151 3/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
NPC1 O15118 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP11B1 P15538 1/20 0.40
CYP11B2 P19099 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
MAPT P10636 1/20 0.39

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
SCHEMBL3989791 0.84 NOTUM (0.73) NOTUMCYP2C9CYP2C19CYP2E1CYP2A6
SCHEMBL3981044 0.82 NOTUM (0.71) NOTUMCYP2C9CYP2C19CYP2E1CYP2A6
SCHEMBL3989985 0.80 NOTUM (0.59) NOTUMCYP2C9CYP2C19CYP2E1CYP2A6
SCHEMBL3984131 0.78 MEN1 (0.44) CYP2C9CYP2C19RAB9ASMN1; SMN2NPC1
SCHEMBL4277903 0.77 CYP2C19 (0.67) NOTUMCYP2C9CYP2C19CYP2E1CYP2A6
SCHEMBL2123479 0.75 NOTUM (1.00) NOTUMCYP2C9CYP2C19CYP2E1CYP2A6
SCHEMBL2120922 0.74 NOTUM (0.62) NOTUMCYP2C9CYP2C19CYP2E1CYP2A6
SCHEMBL3981748 0.74 SMN1; SMN2 (0.56) NOTUMCYP2C9CYP2C19CYP2E1CYP2A6
SCHEMBL3989642 0.74 NOTUM (0.66) NOTUMCYP2C9CYP2C19CYP2E1CYP2A6
SCHEMBL31390266 0.73 MEN1 (0.59) SMN1; SMN2MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1893572-B1 FACTOR XA INHIBITORS MILLENNIUM PHARM INC (US) 2016-12-14 EP claimed
US-20090298806-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2009-12-03 US claimed
US-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-05-11 US claimed
EP-1893572-B1 FACTOR XA INHIBITORS MILLENNIUM PHARM INC (US) 2016-12-14 EP disclosed
US-8377974-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2013-02-19 US disclosed
US-20120178733-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2012-07-12 US disclosed
US-20090298806-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2009-12-03 US disclosed
US-7521470-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2009-04-21 US disclosed
EP-1893572-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-03-05 EP disclosed
US-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-05-11 US disclosed
WO-2006002099-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-01-05 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 (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-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor TFPI, TFPI2, F12 NOTUM 1205/4885CYP2C9 13/4885CYP2C19 24/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NOTUM 578/4885CYP2C9 51/4885CYP2C19 75/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NOTUM 578/4885CYP2C9 51/4885CYP2C19 75/4885

“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.