SCHEMBL12199728

SCHEMBL12199728

Nc1ccc2c(c1)CCC1(CC2)NC(=O)NC1=O

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
CA9 Q16790 1/20 0.41
CRBN Q96SW2 3/20 0.38
CASP1 P29466 1/20 0.38
CASP7 P55210 1/20 0.38
HSD17B10 Q99714 1/20 0.38
AKR1B1 P15121 1/20 0.37
CALCRL Q16602 1/20 0.37
KDM4E B2RXH2 1/20 0.35
MEN1 O00255 1/20 0.35
GAA P10253 1/20 0.35
MAPT P10636 1/20 0.35
KMT2A Q03164 1/20 0.35
GRIN2B Q13224 1/20 0.35

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
SCHEMBL14530505 0.92 TDP1 (0.41) TSHRTDP1CA9CASP1CASP7
SCHEMBL14536414 0.92 CALCRL (0.43) TSHRTDP1CA9CASP1CASP7
SCHEMBL1714787 0.92 TDP1 (0.41) TSHRTDP1CA9CASP1CASP7
SCHEMBL1715181 0.92 CALCRL (0.43) TSHRTDP1CA9CASP1CASP7
Hydrochloric Acid SCHEMBL1714778 0.91 CALCRL (0.42) TSHRTDP1CA9CASP1CASP7
SCHEMBL16659357 0.81 TSHR (0.42) TSHRTDP1CRBNAKR1B1CALCRL
SCHEMBL380001 0.81 CALCRL (0.41) TSHRTDP1CA9CRBNCASP1
SCHEMBL12199729 0.80 TSHR (0.57) TSHRTDP1CRBNAKR1B1MAPT
SCHEMBL16659358 0.78 ALDH1A1 (0.53) TSHRTDP1CRBNCALCRLKDM4E
SCHEMBL16659373 0.77 CRBN (0.45) TSHRTDP1CRBNCALCRLMAPT

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-9296750-B2 Spirolactam CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2016-03-29 US disclosed
US-20150111914-A1 SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2015-04-23 US disclosed
US-20110245240-A1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2011-10-06 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-20110245240-A1 CGRP RECEPTOR ANTAGONISTS CCKAR, CALCRL, QRFPR TSHR 325/4885TDP1 3318/4885CA9 1947/4885
US-20150111914-A1 SPIROLACTAM CGRP RECEPTOR ANTAGONISTS CALCRL, CALCR, TACR1 TSHR 762/4885TDP1 2415/4885CA9 1498/4885

“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.