SCHEMBL6404620

SCHEMBL6404620

CC(C)(C)CC(=O)c1ccc2c(c1)C[C@@H](C(=O)O)[C@@H](C(F)(F)F)O2

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.42
POLB P06746 1/20 0.37
APEX1 P27695 1/20 0.37
RECQL P46063 1/20 0.37
ITGB3 P05106 1/20 0.31
ITGA2B P08514 1/20 0.31
CTNNB1 P35222 3/20 0.31
WNT3A P56704 3/20 0.31
ATM Q13315 1/20 0.31
RAB9A P51151 1/20 0.31
AKR1B1 P15121 1/20 0.30
PTGS1 P23219 1/20 0.30
PTGS2 P35354 1/20 0.30
ACHE P22303 1/20 0.30
FFAR1 O14842 1/20 0.30
FFAR4 Q5NUL3 1/20 0.30

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
SCHEMBL6407182 1.00 TDP1 (0.42) TDP1POLBAPEX1RECQLITGB3
SCHEMBL6412054 0.83 SMN1; SMN2 (0.48) TDP1POLBAPEX1RECQLCTNNB1
SCHEMBL6405552 0.83 SMN1; SMN2 (0.48) TDP1POLBAPEX1RECQLCTNNB1
SCHEMBL6405989 0.80 NPC1 (0.42) TDP1POLBAPEX1RECQLATM
SCHEMBL6405818 0.80 NPC1 (0.42) TDP1POLBAPEX1RECQLATM
SCHEMBL6408794 0.80 HRH3 (0.43) TDP1RAB9APTGS1PTGS2ACHE
SCHEMBL6407269 0.80 HRH3 (0.43) TDP1RAB9APTGS1PTGS2ACHE
SCHEMBL6406365 0.79 PTGS2 (0.44) TDP1ATMAKR1B1PTGS1PTGS2
SCHEMBL6405425 0.79 PTGS2 (0.44) TDP1ATMAKR1B1PTGS1PTGS2
SCHEMBL6404967 0.79 TDP1 (0.41) TDP1POLBAPEX1RECQLRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050010050-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of COX-2-mediated disorders G.D. SEARLE & CO. (US) 2005-01-13 US disclosed
US-6822102-B2 COMPOUNDS SUCH AS (2S,3R)-6,8-DICHLORO-3,4-DIHYDRO-2-(TRIFLUOROMETHYL)-2H-1-BENZOPYRAN-3 -CARBOXYLIC ACID, USED AS ANTIINFLAMMATORY, ANTIARTHRITIC, ANTICARCINOGENIC AGENTS OR ANALGESICS PHARMACIA CORPORATION 2004-11-23 US disclosed
US-20030232844-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of cox-2 mediated disorders PHARMACIA CORPORATION 2003-12-18 US disclosed
EP-1274700-A1 DIHYDROBENZOPYRANS, DIHYDROBENZOTHIOPYRANS, AND TETRAHYDROQUINOLINES FOR THE TREATMENT OF COX-2-MEDIATED DISORDERS Pharmacia Corporation (US) 2003-01-15 EP disclosed
WO-2001049675-A1 DIHYDROBENZOPYRANS, DIHYDROBENZOTHIOPYRANS, AND TETRAHYDROQUINOLINES FOR THE TREATMENT OF COX-2-MEDIATED DISORDERS PHARMACIA CORPORATION (US) 2001-07-12 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 (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-20050010050-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of COX-2-mediated disorders PTGS2, PTGES2, PTGER2 TDP1 1920/4885POLB 2633/4885APEX1 3883/4885
US-20030232844-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of cox-2 mediated disorders PTGS2, PTGS1, PTGES2 TDP1 1068/4885POLB 2793/4885APEX1 3577/4885

“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.