SCHEMBL3987274

SCHEMBL3987274

NCc1cc(-c2cccc(-c3ccccc3CN3CCCC3)c2)no1

nearest known ligand 0.52

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 4/20 0.52
CYP2E1 P05181 1/20 0.44
CYP2A6 P11509 1/20 0.44
CYP2C9 P11712 1/20 0.44
CYP2B6 P20813 1/20 0.44
CYP2C19 P33261 1/20 0.44
MAPT P10636 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
APP P05067 1/20 0.41
ADORA2A P29274 3/20 0.40
ADORA1 P30542 3/20 0.40
HTR7 P34969 4/20 0.40
S1PR1 P21453 1/20 0.39
S1PR3 Q99500 1/20 0.39
HRH3 Q9Y5N1 1/20 0.39
F2R P25116 3/20 0.38
PRMT6 Q96LA8 1/20 0.37

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
SCHEMBL3990006 0.91 NOTUM (0.55) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL3985964 0.82 NOTUM (0.53) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL18297329 0.82 NOTUM (0.52) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL3985280 0.81 NOTUM (0.55) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL3987269 0.81 APP (0.46) APPADORA2AADORA1HTR7S1PR1
SCHEMBL3986293 0.78 NOTUM (0.56) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL3981745 0.77 NOTUM (0.55) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL3984433 0.74 NOTUM (0.58) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL3990132 0.74 PTPN1 (0.46) NOTUMMAPTSMN1; SMN2
SCHEMBL3987367 0.74 PTPN1 (0.46) NOTUMMAPTSMN1; SMN2

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 1205/4885CYP2E1 74/4885CYP2A6 162/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NOTUM 578/4885CYP2E1 290/4885CYP2A6 172/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NOTUM 578/4885CYP2E1 290/4885CYP2A6 172/4885

“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.