SCHEMBL3209466

SCHEMBL3209466

CC(C)(C)n1cc([N+](=O)[O-])c(C(=O)O)n1

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 2/20 0.43
ALDH1A1 P00352 2/20 0.39
LMNA P02545 2/20 0.36
PTGS1 P23219 1/20 0.36
PTGS2 P35354 1/20 0.36
MITF O75030 1/20 0.36
CYP1A2 P05177 1/20 0.35
CYP2C19 P33261 1/20 0.35
TSHR P16473 3/20 0.35
TDP1 Q9NUW8 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
SCHEMBL18048258 0.84 L3MBTL1 (0.42) L3MBTL1ALDH1A1LMNAMITFCYP1A2
SCHEMBL1559275 0.80 L3MBTL1 (0.63) L3MBTL1ALDH1A1LMNAMITFCYP1A2
Hydrochloric Acid SCHEMBL3467161 0.78 L3MBTL1 (0.61) L3MBTL1ALDH1A1LMNAMITFCYP1A2
SCHEMBL18380039 0.75 L3MBTL1 (0.43) L3MBTL1ALDH1A1LMNAPTGS1PTGS2
SCHEMBL909516 0.74 ALDH1A1 (0.66) L3MBTL1ALDH1A1LMNA
SCHEMBL18131178 0.74 L3MBTL1 (0.43) L3MBTL1ALDH1A1LMNAPTGS1PTGS2
SCHEMBL4816241 0.74 KDM4E (0.39) ALDH1A1LMNATSHR
SCHEMBL23113939 0.73 PDK2 (0.34) ALDH1A1TSHR
SCHEMBL6683087 0.73 KDM4E (0.36) ALDH1A1LMNA
SCHEMBL18049633 0.72 AR (0.38) ALDH1A1LMNACYP1A2CYP2C19TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3267996-B1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME (US) 2020-11-11 EP disclosed
EP-3268004-B1 PYRROLOPYRIDAZINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME (US) 2019-12-18 EP disclosed
US-10329294-B2 Pyrazolopyrimidine inhibitors of IRAK4 activity MERCK SHARP & DOHME CORP. (US) 2019-06-25 US disclosed
US-10040798-B2 Pyrrolopyridazine inhibitors of IRAK4 activity MERCK SHARP & DOHME CORP. (US) 2018-08-07 US disclosed
US-20180051028-A1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME CORP. (US) 2018-02-22 US disclosed
US-20180051029-A1 PYRROLOPYRIDAZINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME CORP. (US) 2018-02-22 US disclosed
EP-3267996-A1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY Merck Sharp & Dohme Corp. (US) 2018-01-17 EP disclosed
EP-3268004-A1 PYRROLOPYRIDAZINE INHIBITORS OF IRAK4 ACTIVITY Merck Sharp & Dohme Corp. (US) 2018-01-17 EP disclosed
WO-2016144847-A1 PYRROLOPYRIDAZINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME CORP. (US) 2016-09-15 WO disclosed
WO-2016144846-A1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME CORP. (US) 2016-09-15 WO disclosed
WO-2010019930-A1 UREA DERIVATIVES AS INHIBITORS OF MAP KINASES LOCUS PHARMACEUTICALS, INC. (US) 2010-02-18 WO disclosed
US-20100041642-A1 UREA INHIBITORS OF MAP KINASES LOCUS PHARMACEUTICALS, INC. (US) 2010-02-18 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 (5 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-20180051029-A1 PYRROLOPYRIDAZINE INHIBITORS OF IRAK4 ACTIVITY IRAK4, IRAK2, IRAK1 L3MBTL1 1746/4885ALDH1A1 2006/4885LMNA 2284/4885
US-10040798-B2 Pyrrolopyridazine inhibitors of IRAK4 activity IRAK4, IRAK2, IRAK1 L3MBTL1 1746/4885ALDH1A1 2006/4885LMNA 2284/4885
US-10329294-B2 Pyrazolopyrimidine inhibitors of IRAK4 activity IRAK4, IRAK2, IRAK1 L3MBTL1 1305/4885ALDH1A1 2153/4885LMNA 1979/4885
US-20180051028-A1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY IRAK4, IRAK2, IRAK1 L3MBTL1 1305/4885ALDH1A1 2153/4885LMNA 1979/4885
US-20100041642-A1 UREA INHIBITORS OF MAP KINASES MAP4K2, MAP3K1, MAP3K20 L3MBTL1 3324/4885ALDH1A1 3577/4885LMNA 2988/4885

“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.