SCHEMBL259722

SCHEMBL259722

CCOC(=O)Cc1c(C(C)C)n(CC(=O)OCC)c2cccc([N+](=O)[O-])c12

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.43
MAPT P10636 3/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
MITF O75030 1/20 0.41
IRAK1 P51617 1/20 0.40
IRAK4 Q9NWZ3 1/20 0.40
PLA2G2A P14555 1/20 0.40
KDM4E B2RXH2 4/20 0.38
RAB9A P51151 1/20 0.38
SLC5A1 P13866 1/20 0.38
SLC5A2 P31639 1/20 0.38
HSD17B10 Q99714 2/20 0.37
TDP1 Q9NUW8 1/20 0.37
TSHR P16473 2/20 0.36
MAPK1 P28482 1/20 0.36
HPGD P15428 1/20 0.36
SAE1 Q9UBE0 1/20 0.36
UBA2 Q9UBT2 1/20 0.36

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
SCHEMBL4072566 0.98 ALDH1A1 (0.41) ALDH1A1MAPTMEN1KMT2ASMN1; SMN2
SCHEMBL4074647 0.82 PLA2G2A (0.43) ALDH1A1MEN1KMT2APLA2G2AKDM4E
SCHEMBL4074653 0.82 PLA2G2A (0.43) ALDH1A1MEN1KMT2APLA2G2AKDM4E
SCHEMBL3264921 0.75 KDM4E (0.41) ALDH1A1MAPTMEN1KMT2AKDM4E
SCHEMBL7524992 0.75 MAPK1 (0.47) ALDH1A1MAPTMEN1KMT2ASMN1; SMN2
SCHEMBL259703 0.74 ALDH1A1 (0.50) ALDH1A1MAPTMEN1KMT2ASMN1; SMN2
SCHEMBL27691851 0.73 PLA2G2A (0.41) ALDH1A1MAPTMEN1KMT2ASMN1; SMN2
SCHEMBL13206688 0.72 RAB9A (0.60) ALDH1A1MAPTMEN1KMT2ASMN1; SMN2
SCHEMBL3730551 0.71 DCTPP1 (0.57) ALDH1A1MAPTMEN1KMT2ASMN1; SMN2
SCHEMBL261419 0.70 LMNA (0.42) ALDH1A1MAPTMEN1KMT2AKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8163752-B2 Tricyclic anilide heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-04-24 US disclosed
US-8133891-B2 Tricyclic anilide spirolactam CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-03-13 US disclosed
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-24 US disclosed
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-03 US disclosed
US-7696192-B2 Tricyclic anilide spirolactam CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-04-13 US disclosed
EP-1793827-B1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2010-04-07 EP disclosed
US-20080214511-A1 Tricyclic Anilide Spirolactam Cgrp Receptor Antagonists MERCK & CO., INC. (US) 2008-09-04 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 (3 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-20080214511-A1 Tricyclic Anilide Spirolactam Cgrp Receptor Antagonists BDKRB1, CALCRL, BDKRB2 ALDH1A1 1122/4885MAPT 2350/4885MEN1 734/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 ALDH1A1 1122/4885MAPT 2350/4885MEN1 734/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 ALDH1A1 1622/4885MAPT 3055/4885MEN1 460/4885

“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.