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SCHEMBL836706

SCHEMBL836706

Cc1c[n+]([O-])c(C(=O)O)c(C(=O)O)c1C

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ LDHA P00338 4/20 0.39
▸ LDHB P07195 4/20 0.39
▸ CYP3A4 P08684 3/20 0.38
▸ ACHE P22303 1/20 0.38
▸ HCAR2 Q8TDS4 1/20 0.38
▸ METAP2 P50579 1/20 0.36
▸ NOTUM Q6P988 2/20 0.35
▸ MAPT P10636 1/20 0.33
▸ TDP1 Q9NUW8 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ ALDH1A1 P00352 2/20 0.32
▸ MAPK1 P28482 2/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ MEN1 O00255 1/20 0.30
▸ HPGD P15428 1/20 0.30
▸ ALOX15 P16050 1/20 0.30
▸ KMT2A Q03164 1/20 0.30
▸ HSD17B10 Q99714 1/20 0.30
▸ ALB P02768 1/20 0.30
▸ PDE10A Q9Y233 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
SCHEMBL836705 1.00 LDHA (0.39) LDHALDHBCYP3A4ACHEHCAR2
SCHEMBL977541 0.73 HCAR2 (0.39) LDHALDHBCYP3A4ACHEHCAR2
SCHEMBL977540 0.73 HCAR2 (0.39) LDHALDHBCYP3A4ACHEHCAR2
SCHEMBL8847351 0.71 HCAR2 (0.32) HCAR2NOTUMALDH1A1MEN1ALOX15
SCHEMBL4245562 0.70 NOTUM (0.40) LDHALDHBCYP3A4ACHEHCAR2
SCHEMBL3515866 0.67 HCAR2 (0.37) CYP3A4HCAR2METAP2NOTUMTDP1
SCHEMBL3515862 0.67 HCAR2 (0.37) CYP3A4HCAR2METAP2NOTUMTDP1
SCHEMBL238022 0.66 LDHA (0.48) LDHALDHBCYP3A4ACHENOTUM
SCHEMBL2085322 0.65 CCR5 (0.44) LDHALDHBCYP3A4ACHEHCAR2
SCHEMBL6912920 0.64 LDHA (0.47) LDHALDHBCYP3A4ACHENOTUM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8765759-B2 Monocyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2014-07-01 — — US disclosed
US-20120121508-A1 RADIOLABELED CGRP ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2012-05-17 — — US disclosed
US-8173655-B2 Bicyclic anilide heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-05-08 — — US disclosed
US-8148390-B2 Monocyclic anilide spirolactam CGRP receptor antagonists Merck, Sharp & Dohme, Corp. (US) 2012-04-03 — — US disclosed
US-8143266-B2 Aryl heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp (US) 2012-03-27 — — US disclosed
US-20110306626-A1 IMIDAZOLINONE DERIVATIVES AS CGRP RECEPTOR ANTAGONISTS Merck, Sharp & Dohme Corp. 2011-12-15 — — US disclosed
US-7893079-B2 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2011-02-22 — — US disclosed
US-20110021516-A1 MONOCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP (US) 2011-01-27 — — US disclosed
US-20100152216-A1 MONOCYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-17 — — US disclosed
US-20100120809-A1 ARYL HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-05-13 — — US disclosed
US-20100093759-A1 BICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-04-15 — — US disclosed
US-20100056498-A1 SUBSTITUTED MONOCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-03-04 — — US disclosed
US-7625901-B2 Substituted monocyclic CGRP receptor antagonists MERCK & CO., INC. (US) 2009-12-01 — — US disclosed
US-20080318927-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2008-12-25 — — 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 (8 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-20110021516-A1 MONOCYCLIC CGRP RECEPTOR ANTAGONISTS CCKAR, CALCRL, CCKBR LDHA 3695/4885LDHB 3573/4885CYP3A4 2326/4885
US-20100120809-A1 ARYL HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, BDKRB2, CCKBR LDHA 3060/4885LDHB 2301/4885CYP3A4 1512/4885
US-20100056498-A1 SUBSTITUTED MONOCYCLIC CGRP RECEPTOR ANTAGONISTS QRFPR, CALCRL, EDNRB LDHA 3368/4885LDHB 3268/4885CYP3A4 2203/4885
US-20110306626-A1 IMIDAZOLINONE DERIVATIVES AS CGRP RECEPTOR ANTAGONISTS CALCRL, BDKRB2, CALCR LDHA 3871/4885LDHB 3740/4885CYP3A4 3512/4885
US-20120121508-A1 RADIOLABELED CGRP ANTAGONISTS CALCRL, CALCR, GRPR LDHA 4401/4885LDHB 3962/4885CYP3A4 3978/4885
US-20080318927-A1 Substituted monocyclic CGRP receptor antagonists EDNRB, CALCRL, QRFPR LDHA 3356/4885LDHB 3289/4885CYP3A4 2276/4885
US-20100093759-A1 BICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, BDKRB2, CCKBR LDHA 3084/4885LDHB 2435/4885CYP3A4 2012/4885
US-20100152216-A1 MONOCYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, BDKRB2, CALCRL LDHA 1862/4885LDHB 1157/4885CYP3A4 3179/4885

“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.