SCHEMBL3983044

SCHEMBL3983044

NC(=O)C1CC(c2cccc(Br)c2)=NO1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 3/20 0.61
HPGD P15428 1/20 0.60
MEN1 O00255 3/20 0.57
KMT2A Q03164 3/20 0.57
POLB P06746 1/20 0.57
CYP1A2 P05177 2/20 0.55
CYP3A4 P08684 2/20 0.55
CYP2C19 P33261 2/20 0.55
CYP2D6 P10635 1/20 0.55
CA1 P00915 3/20 0.55
CA2 P00918 3/20 0.55
MAPK1 P28482 2/20 0.53
MAPK10 P53779 2/20 0.53
USP2 O75604 1/20 0.53
F2 P00734 1/20 0.50
F10 P00742 1/20 0.50
PRSS1 P07477 1/20 0.50
PDE4A P27815 1/20 0.49
PDE4B Q07343 1/20 0.49
PDE4C Q08493 1/20 0.49

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
SCHEMBL10388586 0.89 SMN1; SMN2 (0.61) SMN1; SMN2HPGDMEN1KMT2APOLB
SCHEMBL3983985 0.82 POLB (0.55) SMN1; SMN2MEN1KMT2APOLBCYP1A2
SCHEMBL3989205 0.82 CA1 (0.69) SMN1; SMN2MEN1KMT2APOLBCA1
SCHEMBL3984077 0.81 CA1 (0.50) SMN1; SMN2CYP1A2CYP3A4CYP2C19CYP2D6
SCHEMBL3984472 0.79 KDM4E (0.55) SMN1; SMN2MEN1KMT2APOLBCYP1A2
SCHEMBL29846490 0.79 TSHR (0.58) SMN1; SMN2HPGDCYP1A2CYP3A4CYP2C19
SCHEMBL29846725 0.78 F2 (0.51) SMN1; SMN2HPGDKMT2ACYP1A2CYP3A4
SCHEMBL29846544 0.77 F10 (0.57) POLBCYP1A2CYP3A4CYP2C19CYP2D6
SCHEMBL29846671 0.77 MAPK10 (0.50) SMN1; SMN2HPGDMEN1KMT2ACYP1A2
SCHEMBL3986533 0.76 LMNA (0.47) SMN1; SMN2CYP1A2CYP3A4CYP2C19CYP2D6

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 8 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 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 SMN1; SMN2 4569/4885HPGD 1171/4885MEN1 3908/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 SMN1; SMN2 4168/4885HPGD 316/4885MEN1 1740/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 SMN1; SMN2 4168/4885HPGD 316/4885MEN1 1740/4885

“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.