SCHEMBL1885547

SCHEMBL1885547

CCCc1nc2cccc([N+](=O)[O-])c2n1CC(=O)OC(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.41
▸ KDM4E B2RXH2 1/20 0.41
▸ AGTR1 P30556 2/20 0.41
▸ AGTR2 P50052 2/20 0.41
▸ CYP1A2 P05177 1/20 0.37
▸ CYP3A4 P08684 1/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ GAA P10253 1/20 0.37
▸ MAPT P10636 1/20 0.37
▸ TSHR P16473 1/20 0.37
▸ RXFP1 Q9HBX9 1/20 0.36
▸ PPARG P37231 2/20 0.36
▸ HDAC6 Q9UBN7 1/20 0.35
▸ TBXA2R P21731 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
SCHEMBL1885760 0.83 DCTPP1 (0.42) ALDH1A1KDM4EAGTR1AGTR2TSHR
SCHEMBL1885737 0.83 KDM4E (0.44) ALDH1A1KDM4EAGTR1AGTR2GAA
SCHEMBL261021 0.73 ALDH1A1 (0.43) ALDH1A1KDM4ECYP1A2LMNAGAA
SCHEMBL13425991 0.73 ALDH1A1 (0.39) ALDH1A1LMNAMAPTTBXA2R
SCHEMBL30418401 0.72 CCR2 (0.42) ALDH1A1KDM4ELMNAGAATSHR
SCHEMBL3051931 0.72 KMT2A (0.40) ALDH1A1KDM4ELMNAMAPTHDAC6
SCHEMBL2054568 0.70 KDM4E (0.43) ALDH1A1KDM4ELMNAGAAMAPT
SCHEMBL13426645 0.70 HTT (0.49) ALDH1A1CYP2C9LMNAMAPTTSHR
SCHEMBL1889761 0.70 KDM4E (0.44) ALDH1A1KDM4EAGTR1AGTR2TSHR
SCHEMBL1885392 0.70 KDM4E (0.44) ALDH1A1KDM4EAGTR1AGTR2GAA

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-20110105573-A1 BENZIMIDAZOLE ACETIC ACIDS EXHIBITING CRTH2 RECEPTOR ANTAGONISM AND USES THEREOF WYETH 2011-05-05 — — US disclosed
US-7732618-B2 Benzimidazole acetic acids exhibiting CRTH2 receptor antagonism and uses thereof WYETH (US) 2010-06-08 — — US disclosed
US-20060106081-A1 Benzimidazole acetic acids exhibiting CRTH2 receptor antagonism and uses thereof WYETH 2006-05-18 — — 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-20060106081-A1 Benzimidazole acetic acids exhibiting CRTH2 receptor antagonism and uses thereof HRH2, TBXA2R, PTGDR2 ALDH1A1 331/4885KDM4E 4800/4885AGTR1 124/4885
US-20110105573-A1 BENZIMIDAZOLE ACETIC ACIDS EXHIBITING CRTH2 RECEPTOR ANTAGONISM AND USES THEREOF HRH2, TBXA2R, PTGDR2 ALDH1A1 331/4885KDM4E 4800/4885AGTR1 124/4885

“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.

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