SCHEMBL2519112

SCHEMBL2519112

NNC(=O)[C@@H]1CC=C(c2ncccc2F)CC1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GRM1 Q13255 1/20 0.41
CDK9 P50750 9/20 0.40
CCNT1 O60563 8/20 0.40
TRPV1 Q8NER1 2/20 0.39
RORC P51449 3/20 0.37
TP53 P04637 1/20 0.34
ADORA3 P0DMS8 1/20 0.34
ADORA2A P29274 1/20 0.34
ADORA2B P29275 1/20 0.34
ADORA1 P30542 1/20 0.34
PRKCA P17252 1/20 0.33
HTR2B P41595 1/20 0.33
PRKCQ Q04759 1/20 0.33

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
SCHEMBL2519111 1.00 GRM1 (0.41) GRM1CDK9CCNT1TRPV1RORC
SCHEMBL19189827 0.84 GRM1 (0.45) GRM1CDK9CCNT1TRPV1RORC
SCHEMBL2527559 0.79 ADORA2A (0.42) CDK9CCNT1ADORA3ADORA2AADORA2B
SCHEMBL2527562 0.79 ADORA2A (0.42) CDK9CCNT1ADORA3ADORA2AADORA2B
SCHEMBL2522856 0.78 CDK9 (0.49) GRM1CDK9CCNT1RORCTP53
SCHEMBL2522858 0.78 CDK9 (0.49) GRM1CDK9CCNT1RORCTP53
SCHEMBL18866820 0.76 CCNT1 (0.40) CDK9CCNT1
SCHEMBL2524291 0.76 CDK9 (0.43) CDK9CCNT1
SCHEMBL2524004 0.76 CCNT1 (0.40) CDK9CCNT1RORC
SCHEMBL2524288 0.76 CDK9 (0.43) CDK9CCNT1

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-2558467-B1 ARYL-/HETEROARYL-CYCLOHEXENYL-TETRAAZABENZO[E]AZULENES AS VASOPRESSIN ANTAGONISTS HOFFMANN LA ROCHE (CH) 2017-05-17 EP disclosed
US-8461151-B2 Aryl-/heteroaryl-cyclohexenyl-tetraazabenzo[e]azulenes HOFFMANN-LA ROCHE INC. (US) 2013-06-11 US disclosed
EP-2558467-A1 ARYL - /HETEROARYL - CYCLOHEXENYL - TETRAAZABENZO [E]AZULENES AS VASOPRESSIN ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2013-02-20 EP disclosed
WO-2011128265-A1 ARYL - /HETEROARYL - CYCLOHEXENYL - TETRAAZABENZO [E] AZULENES AS VASOPRESSIN ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2011-10-20 WO disclosed
US-20110251183-A1 ARYL-/HETEROARYL-CYCLOHEXENYL-TETRAAZABENZO[E]AZULENES F. HOFFMANN-LA ROCHE AG (CH) 2011-10-13 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-20110251183-A1 ARYL-/HETEROARYL-CYCLOHEXENYL-TETRAAZABENZO[E]AZULENES OXTR, AVPR1B, AVPR1A GRM1 520/4885CDK9 3334/4885CCNT1 1550/4885

“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.