SCHEMBL90503

SCHEMBL90503

[C-]#[N+]c1ccc(-c2ccc(N)c(C(C)=O)c2)n1C

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.38
GFER P55789 1/20 0.38
KMT2A Q03164 1/20 0.38
RXFP1 Q9HBX9 1/20 0.38
NQO2 P16083 1/20 0.35
IKBKB O14920 1/20 0.34
PGR P06401 1/20 0.33
BRD4 O60885 1/20 0.31
ALDH1A1 P00352 1/20 0.30
GAA P10253 1/20 0.30
MAPT P10636 1/20 0.30
HPGD P15428 1/20 0.30
ALOX15 P16050 1/20 0.30
TSHR P16473 1/20 0.30
HSD17B10 Q99714 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
SCHEMBL90501 0.86 KDM4E (0.48) KDM4EGFERKMT2ARXFP1ALDH1A1
SCHEMBL90627 0.76 PGR (0.45) PGR
SCHEMBL3618305 0.74 KMT2A (0.65) KDM4EGFERKMT2ARXFP1IKBKB
SCHEMBL3786945 0.68 KMT2A (0.57) KDM4EGFERKMT2ARXFP1IKBKB
SCHEMBL3792022 0.66 IKBKB (0.71) KDM4EGFERKMT2ARXFP1IKBKB
SCHEMBL31570070 0.66 IKBKB (0.71) KDM4EGFERKMT2ARXFP1IKBKB
SCHEMBL18070541 0.65 KDM4E (0.53) KDM4EGFERKMT2ARXFP1IKBKB
SCHEMBL3781881 0.64 MCL1 (0.57) KDM4EGFERKMT2ARXFP1IKBKB
SCHEMBL3788357 0.64 BRD4 (0.53) KDM4EGFERKMT2ARXFP1IKBKB
SCHEMBL31268209 0.63 KMT2A (0.63) KDM4EGFERKMT2ARXFP1ALDH1A1

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
US-8129524-B2 Cyanopyrrole containing cyclic carbamate and thiocarbamate biaryls and methods for preparing the same WYETH LLC (US) 2012-03-06 US disclosed
US-20120016118-A1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME WYETH LLC (US) 2012-01-19 US disclosed
US-8003784-B2 Cyanopyrrole containing cyclic carbamate and thiocarbamate biaryls and methods for preparing the same WYETH LLC (US) 2011-08-23 US disclosed
US-20090306371-A1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME WYETH (US) 2009-12-10 US disclosed
US-7582755-B2 Such as 2-amino-5-(5-cyano-1-methyl-1H-pyrrol-2-yl) benzoic acid methyl ester by reacting cyanopyrrole with coupling agent, reacting with anthranilic alcohol or anthranilic nitro alcohol to form cyanopyrrole substituted anthranilic alcohol or cyanopyrrole substituted anthranilic nitro alcohol, reducing WYETH (US) 2009-09-01 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-20120016118-A1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME CBR3, CTH, MMAB KDM4E 393/4885GFER 841/4885KMT2A 633/4885
US-20090306371-A1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME CBR3, CTH, MMAB KDM4E 385/4885GFER 850/4885KMT2A 621/4885

“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.