SCHEMBL2391847

SCHEMBL2391847

O=C(N[C@H]1CC[C@H](Oc2cc(F)ccc2[N+](=O)[O-])CC1)C(F)(F)F

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 1/20 0.44
EPHX2 P34913 5/20 0.40
ALDH1A1 P00352 4/20 0.40
CACNB4 O00305 1/20 0.40
CACNA1A O00555 1/20 0.40
CACNA1G O43497 1/20 0.40
CACNG3 O60359 1/20 0.40
CACNA1F O60840 1/20 0.40
CACNA1H O95180 1/20 0.40
CACNB3 P54284 1/20 0.40
CACNA2D1 P54289 1/20 0.40
CACNG7 P62955 1/20 0.40
CACNA1B Q00975 1/20 0.40
CACNA1D Q01668 1/20 0.40
CACNB1 Q02641 1/20 0.40
CACNG1 Q06432 1/20 0.40
CACNB2 Q08289 1/20 0.40
CACNA1S Q13698 1/20 0.40
CACNA1C Q13936 1/20 0.40
CACNA1E Q15878 1/20 0.40

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
SCHEMBL2391850 1.00 SMN1; SMN2 (0.44) SMN1; SMN2EPHX2ALDH1A1CACNB4CACNA1A
SCHEMBL2405647 0.87 SMN1; SMN2 (0.46) SMN1; SMN2EPHX2ALDH1A1MAPTAR
SCHEMBL2379905 0.86 ALDH1A1 (0.48) SMN1; SMN2EPHX2ALDH1A1MAPTAR
SCHEMBL2379903 0.86 ALDH1A1 (0.48) SMN1; SMN2EPHX2ALDH1A1MAPTAR
SCHEMBL2378339 0.84 DRD2 (0.42) SMN1; SMN2EPHX2ALDH1A1CACNB4CACNA1A
SCHEMBL2378345 0.84 DRD2 (0.42) SMN1; SMN2EPHX2ALDH1A1CACNB4CACNA1A
SCHEMBL16908839 0.83 SMN1; SMN2 (0.51) SMN1; SMN2EPHX2ALDH1A1MAPTFAAH
SCHEMBL25346294 0.83 TDP1 (0.51) SMN1; SMN2ALDH1A1MAPTFAAHACHE
SCHEMBL15800247 0.81 EPHX2 (0.46) EPHX2CACNB4CACNA1ACACNA1GCACNG3
SCHEMBL2392251 0.81 EPHX2 (0.43) EPHX2CACNB4CACNA1ACACNA1GCACNG3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2539345-B1 4-[CYCLOALKYLOXY(HETERO)ARYLAMINO]-THIENO[2,3-D]PYRIMIDINES HAVING MNK1/ MNK2 INHIBITING ACTIVITY FOR PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INT (DE) 2015-07-22 EP disclosed
US-8754079-B2 Cycloalkyl containing thienopyrimidines for pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-17 US disclosed
US-8754079-B2 Cycloalkyl containing thienopyrimidines for pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-17 US disclosed
US-20110217311-A1 CYCLOALKYL CONTAINING THIENOPYRIMIDINES FOR PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-09-08 US disclosed
US-20110217311-A1 CYCLOALKYL CONTAINING THIENOPYRIMIDINES FOR PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-09-08 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 (1 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-20110217311-A1 CYCLOALKYL CONTAINING THIENOPYRIMIDINES FOR PHARMACEUTICAL COMPOSITIONS DTYMK, CMPK1, UCK2 SMN1; SMN2 576/4885EPHX2 3343/4885ALDH1A1 4123/4885

“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.