SCHEMBL549323

SCHEMBL549323

CC1(C)CC[C@@H](c2cc(F)cc(F)c2)NC1=O

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRP O00591 1/20 0.34
GABRD O14764 1/20 0.34
GABRA1 P14867 1/20 0.34
CHRNB2 P17787 1/20 0.34
GABRB1 P18505 1/20 0.34
GABRG2 P18507 1/20 0.34
GABRB3 P28472 1/20 0.34
CHRNB4 P30926 1/20 0.34
GABRA5 P31644 1/20 0.34
CHRNA3 P32297 1/20 0.34
GABRA3 P34903 1/20 0.34
CHRNA7 P36544 1/20 0.34
CHRNA4 P43681 1/20 0.34
GABRA2 P47869 1/20 0.34
GABRB2 P47870 1/20 0.34
GABRA4 P48169 1/20 0.34
GABRE P78334 1/20 0.34
SLC6A3 Q01959 1/20 0.34
GABRA6 Q16445 1/20 0.34
TMEM97 Q5BJF2 1/20 0.34

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
SCHEMBL549324 1.00 GABRP (0.34) GABRPGABRDGABRA1CHRNB2GABRB1
SCHEMBL1069680 0.81 RIPK1 (0.33) TDP1
SCHEMBL978141 0.81 RIPK1 (0.33) TDP1
SCHEMBL979115 0.80 KDM1A (0.32)
SCHEMBL4346918 0.80 KDM1A (0.32)
SCHEMBL1274857 0.80 CHRNB2 (0.38) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL1274506 0.78 SLC6A2 (0.36) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL1274511 0.78 SLC6A2 (0.36) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL13438505 0.77 SMN1; SMN2 (0.38)
SCHEMBL1274421 0.75 GABRP (0.35) GABRPGABRDGABRA1CHRNB2GABRB1

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 47 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2225223-B1 ORGANIC COMPOUNDS BOEHRINGER INGELHEIM INT (DE) 2017-01-11 EP disclosed
EP-2225227-B1 1',3'-Dihydrospiro[imidazolidin-4,2'-inden]-2,5-diones and 1,3-dihydrospiro[inden-2,3']-pyrroles as CGRP antagonists BOEHRINGER INGELHEIM INT (DE) 2015-08-26 EP disclosed
EP-2024358-B1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-11-05 EP disclosed
EP-2024358-B1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-11-05 EP disclosed
EP-2029575-B1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-10-22 EP disclosed
EP-2029575-B1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-10-22 EP disclosed
US-8829006-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-09-09 US disclosed
US-8765759-B2 Monocyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2014-07-01 US disclosed
US-8765759-B2 Monocyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2014-07-01 US disclosed
US-8765759-B2 Monocyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2014-07-01 US disclosed
EP-2029575-A1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2009-03-04 EP disclosed
US-20080318927-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2008-12-25 US disclosed
US-20080318927-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2008-12-25 US disclosed
US-20080318927-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2008-12-25 US disclosed
WO-2008020902-A1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-02-21 WO disclosed
WO-2008020902-A1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-02-21 WO disclosed
WO-2007133491-A1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-11-22 WO disclosed
US-20070265225-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2007-11-15 US disclosed
US-20070265225-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2007-11-15 US disclosed
US-20070265225-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2007-11-15 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-20080318927-A1 Substituted monocyclic CGRP receptor antagonists EDNRB, CALCRL, QRFPR GABRP 698/4885GABRD 882/4885GABRA1 622/4885
US-20070265225-A1 Substituted monocyclic CGRP receptor antagonists QRFPR, CALCRL, EDNRB GABRP 665/4885GABRD 851/4885GABRA1 595/4885

“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.