SCHEMBL2530600

SCHEMBL2530600

CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c([N+](=O)[O-])c1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.38
LMNA P02545 1/20 0.38
CASP6 P55212 1/20 0.37
AKR1C2 P52895 1/20 0.37
AKR1C1 Q04828 1/20 0.37
NR4A1 P22736 1/20 0.36
HCAR3 P49019 5/20 0.36
ITGB1 P05556 1/20 0.36
ITGA5 P08648 1/20 0.36
PRKAB2 O43741 1/20 0.36
PRKAG1 P54619 1/20 0.36
PRKAA2 P54646 1/20 0.36
PRKAA1 Q13131 1/20 0.36
PRKAG3 Q9UGI9 1/20 0.36
PRKAG2 Q9UGJ0 1/20 0.36
PRKAB1 Q9Y478 1/20 0.36
ABL1 P00519 3/20 0.36
BCR P11274 3/20 0.36
ALDH1A1 P00352 2/20 0.35
HIF1A Q16665 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
SCHEMBL2535187 0.89 WDR5 (0.44) ITGB1ITGA5ABL1BCRALDH1A1
SCHEMBL27888373 0.84 ITGB1 (0.35) LMNAITGB1ITGA5ALDH1A1HIF1A
SCHEMBL2536317 0.83 PRKAG1 (0.38) PRKAB2PRKAG1PRKAA2PRKAA1PRKAG3
SCHEMBL2529433 0.83 PRKAG1 (0.46) PRKAB2PRKAG1PRKAA2PRKAA1PRKAG3
SCHEMBL2587428 0.83 ABCC9 (0.40) PRKAB2PRKAG1PRKAA2PRKAA1PRKAG3
SCHEMBL2530135 0.82 NR4A1 (0.53) LMNANR4A1ALDH1A1MEN1KMT2A
SCHEMBL2531412 0.80 MAPT (0.37) PRKAB2PRKAG1PRKAA2PRKAA1PRKAG3
SCHEMBL12219890 0.79 KMO (0.43) NR4A1ALDH1A1MEN1KMT2AL3MBTL1
SCHEMBL2530925 0.79 TTR (0.41) TSHRLMNAALDH1A1MEN1KMT2A
SCHEMBL2567515 0.78 KDM4E (0.37) AKR1C2AKR1C1HCAR3PRKAB2PRKAG1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2558449-B1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2014-03-05 EP disclosed
US-8586747-B2 3,3-dimethyl tetrahydroquinoline derivatives HOFFMANN-LA ROCHE INC. (US) 2013-11-19 US disclosed
EP-2558449-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2013-02-20 EP disclosed
US-20130023518-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES Hoffmann-La Roche Inc (US) 2013-01-24 US disclosed
US-8344137-B2 3,3-dimethyl tetrahydroquinoline derivatives HOFFMAN-LA ROCHE INC. (US) 2013-01-01 US disclosed
WO-2011128251-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2011-10-20 WO disclosed
US-20110257151-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES HUA MEDICINE (KY) 2011-10-20 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-20110257151-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES QDPR, PRMT3, PRMT1 TSHR 1338/4885LMNA 3533/4885CASP6 4053/4885
US-20130023518-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES QDPR, PRMT3, PRMT1 TSHR 1338/4885LMNA 3533/4885CASP6 4053/4885

“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.