SCHEMBL9892348

SCHEMBL9892348

CC(C)(C)C(=O)Nc1nc(C(C)(C)C)c(C#N)s1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 6/20 0.43
▸ SMN1; SMN2 Q16637 5/20 0.43
▸ MAPT P10636 3/20 0.43
▸ HPGD P15428 2/20 0.43
▸ POLB P06746 2/20 0.41
▸ L3MBTL1 Q9Y468 1/20 0.41
▸ RAB9A P51151 9/20 0.40
▸ NPC1 O15118 7/20 0.40
▸ LMNA P02545 3/20 0.40
▸ TP53 P04637 1/20 0.40
▸ NFKB1 P19838 1/20 0.40
▸ NFKB2 Q00653 1/20 0.40
▸ RELA Q04206 1/20 0.40
▸ CA1 P00915 1/20 0.39
▸ CA2 P00918 1/20 0.39
▸ CA4 P22748 1/20 0.39
▸ CA9 Q16790 1/20 0.39
▸ LCK P06239 1/20 0.39
▸ HTT P42858 3/20 0.38
▸ KDM4E B2RXH2 1/20 0.38

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
SCHEMBL9893065 0.86 DYRK1A (0.45) ALDH1A1MAPTHPGDRAB9AHTT
SCHEMBL9891895 0.82 CYP1A2 (0.44) ALDH1A1SMN1; SMN2MAPTHPGDRAB9A
SCHEMBL9893125 0.82 SMN1; SMN2 (0.49) ALDH1A1SMN1; SMN2MAPTHPGDRAB9A
SCHEMBL3662426 0.78 CNR2 (0.33) ALDH1A1MAPTPOLBL3MBTL1RAB9A
SCHEMBL8553674 0.76 P2RY1 (0.37) ALDH1A1SMN1; SMN2MAPTHPGDLMNA
SCHEMBL18113917 0.73 ADORA2A (0.36) ALDH1A1SMN1; SMN2MAPTPOLBL3MBTL1
SCHEMBL330170 0.72 TMPRSS4 (0.51) KMT2AMEN1
SCHEMBL20787911 0.72 SMN1; SMN2 (0.58) ALDH1A1SMN1; SMN2MAPTHPGDPOLB
SCHEMBL9108114 0.70 GAA (0.41) ALDH1A1SMN1; SMN2HPGDL3MBTL1KDM4E
SCHEMBL8551683 0.70 SMN1; SMN2 (0.41) ALDH1A1SMN1; SMN2MAPTHPGDRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8889670-B2 Heterocyclic compounds which modulate the CB2 receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-18 — — US disclosed
US-20120142677-A1 Pyrrolidine Compounds Which Modulate The CB2 Receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 — — US disclosed
US-20110312944-A1 Heterocyclic Compounds Which Modulate The CB2 Receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-12-22 — — 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 (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-20110312944-A1 Heterocyclic Compounds Which Modulate The CB2 Receptor CNR2, CNR1, OPRL1 ALDH1A1 2533/4885SMN1; SMN2 4609/4885MAPT 3944/4885
US-20120142677-A1 Pyrrolidine Compounds Which Modulate The CB2 Receptor CNR2, CNR1, OPRL1 ALDH1A1 3279/4885SMN1; SMN2 4659/4885MAPT 4057/4885

“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.

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