SCHEMBL1622579

SCHEMBL1622579

CC[C@@H](O)C(=O)NC1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)CC1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
SMAD3 P84022 1/20 0.45
CHEK2 O96017 4/20 0.44
MAPT P10636 3/20 0.42
ALDH1A1 P00352 2/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
TSHR P16473 2/20 0.42
KDM4E B2RXH2 3/20 0.39
TDP1 Q9NUW8 1/20 0.39
HIF1A Q16665 1/20 0.38
TP53 P04637 1/20 0.38
OPRK1 P41145 3/20 0.37
PIK3CD O00329 1/20 0.36
PIK3CA P42336 1/20 0.36
PIK3CG P48736 1/20 0.36
CASP1 P29466 1/20 0.36
EGLN1 Q9GZT9 1/20 0.36
USP10 Q14694 1/20 0.35

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
SCHEMBL1624224 1.00 MEN1 (0.45) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL6109608 1.00 MEN1 (0.45) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL1624020 0.93 CHEK2 (0.45) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL1624044 0.92 CHEK2 (0.44) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL12721382 0.92 SMAD3 (0.46) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL12721361 0.92 SMAD3 (0.46) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL12721343 0.92 SMAD3 (0.46) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL5500668 0.92 MEN1 (0.45) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL13079981 0.91 MEN1 (0.43) MEN1KMT2ASMAD3CHEK2MAPT
SCHEMBL12721256 0.91 MEN1 (0.43) MEN1KMT2ASMAD3CHEK2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8283354-B2 Voltage gated sodium and calcium channel inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-09 US disclosed
US-8283354-B2 Voltage gated sodium and calcium channel inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-09 US disclosed
US-8283354-B2 Voltage gated sodium and calcium channel inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-09 US disclosed
US-7928107-B2 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-04-19 US disclosed
US-7928107-B2 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-04-19 US disclosed
US-7928107-B2 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-04-19 US disclosed
US-20090312342-A1 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2009-12-17 US disclosed
US-20090312342-A1 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2009-12-17 US disclosed
US-20090312342-A1 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2009-12-17 US disclosed
EP-1784393-B1 QUINAZOLINES USEFUL AS MODULATORS OF ION CHANNELS VERTEX PHARMA (US) 2009-07-01 EP disclosed
EP-1784393-B1 QUINAZOLINES USEFUL AS MODULATORS OF ION CHANNELS VERTEX PHARMA (US) 2009-07-01 EP disclosed
CN-101068794-A Quinazolines useful as modulators of ion channels VERTEX PHARMA (US) 2007-11-07 CN disclosed
US-20060173018-A1 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2006-08-03 US disclosed
WO-2006028904-A9 QUINAZOLINES USEFUL AS MODULATORS OF ION CHANNELS VERTEX PHARMA (US) 2006-06-22 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 (2 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-20090312342-A1 Quinazolines useful as modulators of ion channels KCNQ1, KCNQ2, KCNN3 MEN1 2548/4885KMT2A 2404/4885SMAD3 4194/4885
US-20060173018-A1 Quinazolines useful as modulators of ion channels KCNQ1, KCNQ2, KCNN3 MEN1 2548/4885KMT2A 2404/4885SMAD3 4194/4885

“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.