SCHEMBL3989172

SCHEMBL3989172

CCN(CC)CCN(C)C(=O)c1ccc(-c2cc(CN)on2)cc1

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HDAC4 P56524 5/20 0.54
HDAC2 Q92769 1/20 0.54
HDAC8 Q9BY41 1/20 0.54
HDAC6 Q9UBN7 1/20 0.54
NOTUM Q6P988 3/20 0.47
HPGD P15428 1/20 0.43
CYP2E1 P05181 1/20 0.41
CYP2A6 P11509 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2B6 P20813 1/20 0.41
CYP2C19 P33261 1/20 0.41
ADORA2A P29274 1/20 0.41
ADORA1 P30542 1/20 0.41
MCHR1 Q99705 1/20 0.40
LMNA P02545 1/20 0.38
POLB P06746 1/20 0.38
CYP1A2 P05177 1/20 0.37
SMN1; SMN2 Q16637 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
SCHEMBL3989171 0.84 HDAC4 (0.54) HDAC4HDAC2HDAC8HDAC6HPGD
SCHEMBL1097032 0.77 HPGD (0.45) HDAC4HDAC2HDAC8HDAC6HPGD
SCHEMBL2903873 0.76 NOTUM (0.60) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL93873 0.72 LMNA (0.56) HDAC4HDAC2HDAC8HDAC6CYP2C19
SCHEMBL14174803 0.70 MCHR1 (0.53) HDAC4HDAC2HDAC8HDAC6HPGD
SCHEMBL3984566 0.70 HDAC6 (0.48) HDAC4HDAC2HDAC8HDAC6MCHR1
SCHEMBL3981431 0.69 HPGD (0.40) HDAC4NOTUMHPGDLMNAPOLB
SCHEMBL2898351 0.68 NOTUM (0.70) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL2901444 0.68 NOTUM (0.70) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL3984563 0.68 HDAC4 (0.49) HDAC4HDAC2HDAC8HDAC6CYP2C9

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 13 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
EP-1893572-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-03-05 EP 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
WO-2006002099-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-01-05 WO 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 HDAC4 928/4885HDAC2 343/4885HDAC8 443/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 HDAC4 1245/4885HDAC2 812/4885HDAC8 933/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 HDAC4 1245/4885HDAC2 812/4885HDAC8 933/4885

“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.