SCHEMBL68958

SCHEMBL68958

CC(CN)NC(=O)OCC(C)(C)C

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.43
LMNA P02545 1/20 0.43
CYP3A4 P08684 1/20 0.43
NFKB1 P19838 1/20 0.43
ADRA1A P35348 1/20 0.43
RAB9A P51151 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
CTSK P43235 1/20 0.38
KMT2A Q03164 1/20 0.36
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA7 P43166 1/20 0.32
TPSAB1 Q15661 2/20 0.31
PLG P00747 1/20 0.31
PRSS1 P07477 1/20 0.31
PDCD1LG2 Q9BQ51 2/20 0.30
CD274 Q9NZQ7 2/20 0.30
ITGB3 P05106 1/20 0.30
ITGAV P06756 1/20 0.30

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
SCHEMBL5031537 0.84 HTT (0.42) TSHRLMNACYP3A4NFKB1ADRA1A
Hydrochloric Acid SCHEMBL3814952 0.82 HTT (0.41) TSHRLMNACYP3A4NFKB1ADRA1A
Hydrochloric Acid SCHEMBL27922060 0.82 HTT (0.41) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL12890775 0.80 TSHR (0.56) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL7034097 0.79 CTSK (0.41) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL7034093 0.79 CTSK (0.41) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL24567503 0.77 TSHR (0.41) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL68393 0.77 SMN1; SMN2 (0.49) TSHRLMNACYP3A4PDCD1LG2CD274
SCHEMBL84553 0.77 CA2 (0.53) CTSKKMT2ACA1CA2CA7
SCHEMBL24427421 0.77 HRH3 (0.43) TSHRLMNACYP3A4NFKB1ADRA1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8865732-B2 Heterocyclic compounds and uses thereof NOVARTIS AG (CH) 2014-10-21 US disclosed
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof NOVARTIS AG (CH) 2013-08-15 US disclosed
US-8129394-B2 Heteroaryl-substituted imidazole compounds and uses thereof NOVARTIS AG (CH) 2012-03-06 US disclosed
EP-2274300-A2 NOVEL HETEROCYCLIC COMPOUNDS AND USES THEROF Novartis AG (CH) 2011-01-19 EP disclosed
US-20100003246-A1 Novel heterocyclic compounds and uses therof NOVARTIS AG (CH) 2010-01-07 US disclosed
WO-2009115572-A2 NOVEL HETEROCYCLIC COMPOUNDS AND USES THEROF NOVARTIS AG (CH) 2009-09-24 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-20100003246-A1 Novel heterocyclic compounds and uses therof BRAF, ARAF, KRAS TSHR 3286/4885LMNA 2861/4885CYP3A4 4401/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS TSHR 3980/4885LMNA 3165/4885CYP3A4 3917/4885

“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.