SCHEMBL1368484

SCHEMBL1368484

CCCS(=O)(=O)c1ccc(C)cc1[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.51
CYP3A4 P08684 2/20 0.51
MCOLN3 Q8TDD5 1/20 0.49
ALDH1A1 P00352 4/20 0.44
GAA P10253 1/20 0.44
CYP1A2 P05177 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
MAPK1 P28482 1/20 0.43
CYP2C19 P33261 1/20 0.43
HIF1A Q16665 1/20 0.43
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
TDP1 Q9NUW8 2/20 0.43
NFKBIA P25963 1/20 0.43
AGTR1 P30556 1/20 0.43
OPRK1 P41145 1/20 0.43
RELA Q04206 1/20 0.43
RAB9A P51151 1/20 0.42
MAPT P10636 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
SCHEMBL15440830 0.83 ALDH1A1 (0.43) CYP3A4ALDH1A1GAACYP1A2CYP2D6
SCHEMBL755153 0.83 TSHR (0.53) TSHRCYP3A4MCOLN3ALDH1A1GAA
SCHEMBL4807396 0.80 TSHR (0.58) TSHRCYP3A4MCOLN3ALDH1A1GAA
SCHEMBL15440823 0.80 ALDH3A1 (0.43) CYP3A4MCOLN3ALDH1A1GAACYP1A2
SCHEMBL6367042 0.79 KMT2A (0.59) MCOLN3ALDH1A1GAAMEN1KMT2A
SCHEMBL27988823 0.79 TSHR (0.56) TSHRCYP3A4MCOLN3ALDH1A1GAA
Hydrochloric Acid SCHEMBL9734471 0.79 TSHR (0.56) TSHRCYP3A4MCOLN3ALDH1A1GAA
SCHEMBL4067424 0.78 TSHR (0.60) TSHRCYP3A4MCOLN3MEN1KMT2A
SCHEMBL10619019 0.78 TSHR (0.60) TSHRCYP3A4MCOLN3MEN1KMT2A
SCHEMBL17263332 0.78 ALDH1A1 (0.72) TSHRCYP3A4MCOLN3ALDH1A1GAA

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 2866/4885MCOLN3 3462/4885

“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.