SCHEMBL552171

SCHEMBL552171

COCc1cc(F)ccc1C#N

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
ALDH1A1 P00352 4/20 0.41
KDM4E B2RXH2 3/20 0.41
HPGD P15428 2/20 0.41
HSD17B10 Q99714 1/20 0.41
USP2 O75604 1/20 0.40
HTR2A P28223 2/20 0.39
IDH1 O75874 1/20 0.39
HTR2C P28335 1/20 0.39
HTR2B P41595 1/20 0.39
FFAR1 O14842 1/20 0.39
FFAR4 Q5NUL3 1/20 0.39
RORC P51449 1/20 0.38
MAOA P21397 1/20 0.38
MAOB P27338 1/20 0.38
TSHR P16473 1/20 0.38
NR3C1 P04150 1/20 0.38
PGR P06401 1/20 0.38
NR3C2 P08235 1/20 0.38

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
SCHEMBL16892294 0.86 TDP1 (0.42) TDP1L3MBTL1ALDH1A1KDM4EHPGD
SCHEMBL15570367 0.85 AR (0.42) ALDH1A1KDM4EUSP2HTR2AIDH1
SCHEMBL3751942 0.83 KDM4E (0.43) ALDH1A1KDM4EHPGDHSD17B10USP2
SCHEMBL20817916 0.81 MPO (0.38) ALDH1A1KDM4EHPGDHTR2AIDH1
SCHEMBL18213822 0.81 RORC (0.43) HTR2AIDH1HTR2CHTR2BFFAR1
SCHEMBL2591940 0.79 SLC22A12 (0.43) HTR2AIDH1HTR2CHTR2BFFAR1
SCHEMBL25244289 0.79 KDM4E (0.46) L3MBTL1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL5128513 0.79 NOS3 (0.46) TDP1L3MBTL1ALDH1A1KDM4EHPGD
SCHEMBL14039187 0.77 MAOA (0.42) HTR2AIDH1HTR2CHTR2BFFAR1
SCHEMBL3748708 0.77 AR (0.42) FFAR1FFAR4RORCNR3C1PGR

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 35 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9771320-B2 Carbocyclic sulfone RORγ modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2017-09-26 US disclosed
US-20160326108-A1 PYRROLIDINYL SULFONE DERIVATIVES AND THEIR USE AS ROR GAMMA MODULATORS BRISTOL MYERS SQUIBB CO (US) 2016-11-10 US disclosed
US-20160326103-A1 CARBOCYCLIC SULFONE ROR GAMMA MODULATORS BRISTROL-MYERS SQUIBB COMPANY (US) 2016-11-10 US disclosed
US-9458171-B2 Pyrrolidinyl sulfone RORγ modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2016-10-04 US disclosed
US-20150191483-A1 PYRROLIDINYL SULFONE RORGAMMA MODULATORS BRISTOL-MYERS SQUIBB COMPANY 2015-07-09 US disclosed
EP-1931660-B1 PHENYL-[1,2,4]-OXADIAZOL-5-ONE DERIVATIVES WITH PHENYL GROUP, PROCESSES FOR THEIR PREPARATION AND THEIR USE AS PHARMACEUTICALS SANOFI SA (FR) 2012-08-01 EP disclosed
EP-1931660-B1 PHENYL-[1,2,4]-OXADIAZOL-5-ONE DERIVATIVES WITH PHENYL GROUP, PROCESSES FOR THEIR PREPARATION AND THEIR USE AS PHARMACEUTICALS SANOFI SA (FR) 2012-08-01 EP disclosed
US-20120035131-A1 PYRAZOLINE COMPOUNDS PFIZER INC 2012-02-09 US disclosed
US-20120035131-A1 PYRAZOLINE COMPOUNDS PFIZER INC 2012-02-09 US disclosed
US-20120035131-A1 PYRAZOLINE COMPOUNDS PFIZER INC 2012-02-09 US disclosed
US-20080262036-A1 Phenyl-[1,2,4]-oxadiazol-5-one Derivatives, Pharmaceutical Compositions and Therapeutic Use Thereof SANOFI-AVENTIS (FR) 2008-10-23 US disclosed
CN-101273036-A Phenyl-[1,2,4]-oxadiazol-5-one derivatives with phenyl group, processes for their preparation and their use as pharmaceuticals SANOFI AVENTIS (FR) 2008-09-24 CN disclosed
US-20080167294-A1 Cardiovascular disorders; liver disorders ; vascular system disorders; antiinflammatory agents; analgesics ; edema; hypotensive agents PFIZER, INC (US) 2008-07-10 US disclosed
US-20080167294-A1 Cardiovascular disorders; liver disorders ; vascular system disorders; antiinflammatory agents; analgesics ; edema; hypotensive agents PFIZER, INC (US) 2008-07-10 US disclosed
US-20080167294-A1 Cardiovascular disorders; liver disorders ; vascular system disorders; antiinflammatory agents; analgesics ; edema; hypotensive agents PFIZER, INC (US) 2008-07-10 US disclosed
EP-1931660-A2 PHENYL-[1,2,4]-OXADIAZOL-5-ONE DERIVATIVES WITH PHENYL GROUP, PROCESSES FOR THEIR PREPARATION AND THEIR USE AS PHARMACEUTICALS Sanofi-Aventis (FR) 2008-06-18 EP disclosed
WO-2008053300-A1 PYRAZOLINE COMPOUNDS AS MINERALOCORTICOID RECEPTOR ANTAGONISTS PFIZER PRODUCTS INC. (US) 2008-05-08 WO disclosed
WO-2008053300-A1 PYRAZOLINE COMPOUNDS AS MINERALOCORTICOID RECEPTOR ANTAGONISTS PFIZER PRODUCTS INC. (US) 2008-05-08 WO disclosed
WO-2007039178-A2 PHENYL-[1,2,4]-OXADIAZOL-5-ONE DERIVATIVES WITH PHENYL GROUP, PROCESSES FOR THEIR PREPARATION AND THEIR USE AS PHARMACEUTICALS SANOFI-AVENTIS (DE) 2007-04-12 WO disclosed
WO-2007039178-A2 PHENYL-[1,2,4]-OXADIAZOL-5-ONE DERIVATIVES WITH PHENYL GROUP, PROCESSES FOR THEIR PREPARATION AND THEIR USE AS PHARMACEUTICALS SANOFI-AVENTIS (DE) 2007-04-12 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 (6 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-20120035131-A1 PYRAZOLINE COMPOUNDS F12, CYP3A7, ABCG2 TDP1 992/4885L3MBTL1 3284/4885ALDH1A1 1197/4885
US-20160326103-A1 CARBOCYCLIC SULFONE ROR GAMMA MODULATORS RORC, RORB, RORA TDP1 3657/4885L3MBTL1 4134/4885ALDH1A1 1062/4885
US-20080262036-A1 Phenyl-[1,2,4]-oxadiazol-5-one Derivatives, Pharmaceutical Compositions and Therapeutic Use Thereof GPR119, CPT1A, PC TDP1 1675/4885L3MBTL1 2744/4885ALDH1A1 978/4885
US-20080167294-A1 Cardiovascular disorders; liver disorders ; vascular system disorders; antiinflammatory agents; analgesics ; edema; hypotensive agents REN, F3, EDNRB TDP1 1453/4885L3MBTL1 1523/4885ALDH1A1 279/4885
US-20160326108-A1 PYRROLIDINYL SULFONE DERIVATIVES AND THEIR USE AS ROR GAMMA MODULATORS RORC, RORB, RORA TDP1 2490/4885L3MBTL1 4594/4885ALDH1A1 1327/4885
US-20150191483-A1 PYRROLIDINYL SULFONE RORGAMMA MODULATORS RORC, RORB, RORA TDP1 2482/4885L3MBTL1 4665/4885ALDH1A1 1269/4885

“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.