SCHEMBL3985964

SCHEMBL3985964

NCc1cc(-c2cccc(-c3cccc(CN4CCCC4)c3)c2)no1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 3/20 0.53
PRMT6 Q96LA8 1/20 0.52
CYP2C19 P33261 2/20 0.47
CYP2E1 P05181 1/20 0.47
CYP2A6 P11509 1/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2B6 P20813 1/20 0.47
S1PR1 P21453 1/20 0.45
SMN1; SMN2 Q16637 2/20 0.45
TDP1 Q9NUW8 1/20 0.45
HRH3 Q9Y5N1 1/20 0.43
NCF1 P14598 1/20 0.43
ALDH1A1 P00352 2/20 0.42
CYP2D6 P10635 1/20 0.41
PARP1 P09874 1/20 0.40
CNR1 P21554 1/20 0.39
CNR2 P34972 1/20 0.39
KDM4E B2RXH2 1/20 0.39
GAA P10253 1/20 0.39
ADORA2A P29274 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
SCHEMBL3981745 0.94 NOTUM (0.55) NOTUMPRMT6CYP2C19CYP2E1CYP2A6
SCHEMBL3985280 0.92 NOTUM (0.55) NOTUMPRMT6CYP2C19CYP2E1CYP2A6
SCHEMBL3987274 0.82 NOTUM (0.52) NOTUMPRMT6CYP2C19CYP2E1CYP2A6
SCHEMBL3984433 0.82 NOTUM (0.58) NOTUMPRMT6CYP2C19CYP2E1CYP2A6
SCHEMBL3985962 0.81 PARP1 (0.50) PRMT6CYP2C9S1PR1SMN1; SMN2TDP1
SCHEMBL3984700 0.76 NOTUM (0.57) NOTUMCYP2C19CYP2E1CYP2A6CYP2C9
SCHEMBL12613628 0.76 PRMT6 (0.73) PRMT6CYP2C19SMN1; SMN2TDP1HRH3
SCHEMBL18297329 0.75 NOTUM (0.52) NOTUMCYP2C19CYP2E1CYP2A6CYP2C9
SCHEMBL3981740 0.75 PARP1 (0.49) PRMT6CYP2C19CYP2C9S1PR1SMN1; SMN2
SCHEMBL3990006 0.75 NOTUM (0.55) NOTUMCYP2C19CYP2E1CYP2A6CYP2C9

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-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
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

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 1205/4885PRMT6 3995/4885CYP2C19 24/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NOTUM 578/4885PRMT6 4004/4885CYP2C19 75/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NOTUM 578/4885PRMT6 4004/4885CYP2C19 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.