SCHEMBL508490

SCHEMBL508490

COC(=O)C(c1c(C)n[nH]c1C)C(c1ccccc1)[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.44
GAA P10253 2/20 0.39
MAPT P10636 2/20 0.36
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
ALDH1A1 P00352 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
CCNA2 P20248 2/20 0.35
CDK2 P24941 2/20 0.35
CCNA1 P78396 2/20 0.35
LMNA P02545 2/20 0.35
SLC6A3 Q01959 2/20 0.34
SLC6A2 P23975 1/20 0.34
SLC6A4 P31645 1/20 0.34
DHFR P00374 1/20 0.34

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
SCHEMBL27905927 0.88 GAA (0.39) KMT2AGAAMAPTCYP1A2CYP3A4
SCHEMBL2628015 0.70 GAA (0.51) KMT2AGAAMAPTALDH1A1SMN1; SMN2
SCHEMBL2761650 0.66 KMT2A (0.56) KMT2ACYP3A4ALDH1A1LMNA
SCHEMBL6809341 0.66 CYP2D6 (0.59) KMT2ACYP1A2CYP2D6LMNA
SCHEMBL11004510 0.63 KMT2A (0.51) KMT2AMAPTALDH1A1LMNASLC6A3
SCHEMBL6281430 0.63 LMNA (0.46) KMT2AMAPTCYP2D6ALDH1A1LMNA
SCHEMBL28005874 0.63 KMT2A (0.60) KMT2ACYP3A4CYP2C19ALDH1A1LMNA
SCHEMBL28497474 0.62 GSR (0.42) KMT2AMAPTCYP2D6ALDH1A1LMNA
SCHEMBL8918321 0.61 KMT2A (0.37) KMT2AMAPTCYP1A2CYP3A4CYP2D6
SCHEMBL1586226 0.61 CYP2D6 (0.39) KMT2AGAAMAPTCYP2D6ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2528901-B9 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2017-01-25 EP disclosed
EP-2528901-B1 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2015-05-27 EP disclosed
US-8791272-B2 Pyrazole compounds as CRTH2 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-29 US disclosed
US-20120028938-A1 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-02 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 (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-20120028938-A1 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS HRH2, HRH1, HRH3 KMT2A 3053/4885GAA 1922/4885MAPT 4060/4885

“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.