SCHEMBL1369742

SCHEMBL1369742

CCCSc1ccc(C)cc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.53
CYP3A4 P08684 1/20 0.53
ALDH1A1 P00352 6/20 0.48
MAPT P10636 5/20 0.48
CA2 P00918 2/20 0.47
SLC6A2 P23975 1/20 0.45
SLC6A4 P31645 1/20 0.45
SLC6A3 Q01959 1/20 0.45
SMN1; SMN2 Q16637 2/20 0.44
APEX1 P27695 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
LMNA P02545 1/20 0.42
KAT2B Q92831 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
TXNRD1 Q16881 1/20 0.41
TXNRD3 Q86VQ6 1/20 0.41
TXNRD2 Q9NNW7 1/20 0.41

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
SCHEMBL8285548 0.86 CA2 (0.63) TSHRCYP3A4ALDH1A1MAPTCA2
SCHEMBL1136130 0.83 PDE7A (0.51) ALDH1A1MAPTCA2APEX1TDP1
SCHEMBL15801080 0.82 ALDH1A1 (0.72) TSHRCYP3A4ALDH1A1MAPTCA2
SCHEMBL2749806 0.79 TSHR (0.64) TSHRCYP3A4ALDH1A1MAPTSLC6A2
SCHEMBL4567502 0.79 CA2 (0.53) TSHRCYP3A4ALDH1A1MAPTCA2
SCHEMBL11261243 0.78 APEX1 (0.69) TSHRCYP3A4ALDH1A1MAPTSLC6A2
SCHEMBL7764834 0.78 MEN1 (0.50) TSHRALDH1A1MAPTSLC6A2SLC6A4
SCHEMBL7597811 0.78 TSHR (0.62) TSHRCYP3A4ALDH1A1MAPTSLC6A2
SCHEMBL2749808 0.76 TSHR (0.60) TSHRCYP3A4ALDH1A1MAPTSLC6A2
SCHEMBL1996019 0.76 TSHR (0.60) TSHRCYP3A4ALDH1A1MAPTSLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8273769-B2 Phenoxy acetic acid derivatives MERCK SERONO SA (CH) 2012-09-25 US disclosed
US-8273769-B2 Phenoxy acetic acid derivatives MERCK SERONO SA (CH) 2012-09-25 US disclosed
US-8273769-B2 Phenoxy acetic acid derivatives MERCK SERONO SA (CH) 2012-09-25 US disclosed
EP-2396295-A1 PHENOXY ACETIC ACID DERIVATIVES Merck Serono S.A. (CH) 2011-12-21 EP disclosed
US-20110288066-A1 PHENOXY ACETIC ACID DERIVATIVES MERCK SERONO S.A. (CH) 2011-11-24 US disclosed
US-20110288066-A1 PHENOXY ACETIC ACID DERIVATIVES MERCK SERONO S.A. (CH) 2011-11-24 US disclosed
US-20110288066-A1 PHENOXY ACETIC ACID DERIVATIVES MERCK SERONO S.A. (CH) 2011-11-24 US disclosed
WO-2010092043-A1 PHENOXY ACETIC ACID DERIVATIVES MERCK SERONO S.A. (CH) 2010-08-19 WO disclosed
WO-2010092043-A1 PHENOXY ACETIC ACID DERIVATIVES MERCK SERONO S.A. (CH) 2010-08-19 WO 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 (1 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-20110288066-A1 PHENOXY ACETIC ACID DERIVATIVES HRH2, HRH1, HRH3 TSHR 3579/4885CYP3A4 2866/4885ALDH1A1 54/4885

“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.