SCHEMBL355797

SCHEMBL355797

O=C(NCCN1CCN(C(=O)OCc2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]nnc2c1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 7/20 0.49
ATXN2 Q99700 5/20 0.49
HTR2A P28223 1/20 0.46
ABAT P80404 1/20 0.46
SIGMAR1 Q99720 1/20 0.46
CD274 Q9NZQ7 1/20 0.45
EPHX2 P34913 4/20 0.44
KCNH2 Q12809 1/20 0.41
SLC6A5 Q9Y345 3/20 0.40
KMT2A Q03164 1/20 0.40
ROCK2 O75116 1/20 0.40
ROCK1 Q13464 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
SCHEMBL356383 0.89 ENPP2 (0.49) ENPP2ATXN2CD274KCNH2
SCHEMBL354967 0.85 ENPP2 (0.58) ENPP2ATXN2KCNH2KMT2A
SCHEMBL10102917 0.81 ACKR3 (0.52) CD274KMT2A
SCHEMBL116949 0.80 SLC6A5 (0.55) ENPP2ATXN2SLC6A5
SCHEMBL143425 0.80 SMN1; SMN2 (0.53) ENPP2ATXN2HTR2AABATSIGMAR1
SCHEMBL355448 0.80 ENPP2 (0.42) ENPP2ATXN2CD274KCNH2KMT2A
SCHEMBL118414 0.80 ENPP2 (0.54) ENPP2ATXN2SIGMAR1
SCHEMBL118066 0.79 ENPP2 (0.55) ENPP2ATXN2SLC6A5
SCHEMBL118343 0.79 ENPP2 (0.55) ENPP2ATXN2SLC6A5
SCHEMBL15541651 0.79 ENPP2 (0.78) ENPP2ATXN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2414327-B1 HETEROCYCLIC COMPOUNDS AS AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2014-11-19 EP claimed
US-8841324-B2 Heterocyclic compounds as autotaxin inhibitors MERCK PATENT GMBH (DE) 2014-09-23 US claimed
US-20120015959-A1 HETEROCYCLIC COMPOUNDS AS AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-01-19 US claimed
EP-2414327-B1 HETEROCYCLIC COMPOUNDS AS AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2014-11-19 EP disclosed
US-8841324-B2 Heterocyclic compounds as autotaxin inhibitors MERCK PATENT GMBH (DE) 2014-09-23 US disclosed
US-8841324-B2 Heterocyclic compounds as autotaxin inhibitors MERCK PATENT GMBH (DE) 2014-09-23 US disclosed
US-8841324-B2 Heterocyclic compounds as autotaxin inhibitors MERCK PATENT GMBH (DE) 2014-09-23 US disclosed
US-20120015959-A1 HETEROCYCLIC COMPOUNDS AS AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-01-19 US disclosed
US-20120015959-A1 HETEROCYCLIC COMPOUNDS AS AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-01-19 US disclosed
US-20120015959-A1 HETEROCYCLIC COMPOUNDS AS AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-01-19 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-20120015959-A1 HETEROCYCLIC COMPOUNDS AS AUTOTAXIN INHIBITORS ENPP2, HAX1, MTX1 ENPP2 1/4885ATXN2 924/4885HTR2A 743/4885

“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.