SCHEMBL4587038

SCHEMBL4587038

Cc1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 13/20 0.63
PTGS1 P23219 9/20 0.63
CYP2C9 P11712 4/20 0.62
PDPK1 O15530 3/20 0.61
HDAC3 O15379 2/20 0.61
HDAC4 P56524 2/20 0.61
HDAC1 Q13547 2/20 0.61
HDAC7 Q8WUI4 2/20 0.61
HDAC2 Q92769 2/20 0.61
HDAC10 Q969S8 2/20 0.61
HDAC11 Q96DB2 2/20 0.61
HDAC8 Q9BY41 2/20 0.61
HDAC6 Q9UBN7 2/20 0.61
HDAC9 Q9UKV0 2/20 0.61
HDAC5 Q9UQL6 2/20 0.61
CYP3A4 P08684 2/20 0.61
TSHR P16473 2/20 0.61
ALOX5 P09917 2/20 0.61
PTGES O14684 1/20 0.61
CA12 O43570 1/20 0.61

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
SCHEMBL5426104 0.88 PTGS2 (0.63) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL20429507 0.87 PTGS2 (0.71) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL4587742 0.86 PTGS2 (0.60) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL4588503 0.85 PTGS2 (0.86) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL5344449 0.85 PTGS1 (0.80) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL8221226 0.84 PTGS2 (0.56) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL4586553 0.84 PTGS2 (0.65) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL8266070 0.83 PTGS2 (0.80) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL4588678 0.83 PTGS2 (0.64) PTGS2PTGS1CYP2C9PDPK1HDAC3
SCHEMBL14561986 0.83 HDAC3 (0.62) PTGS2PTGS1CYP2C9PDPK1HDAC3

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-1377289-A4 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE JB CHEMICALS & PHARMACEUTICALS (IN) 2008-09-10 EP claimed
US-20050075359-A1 Large conductance calcium-activated K channel opener TANABE SEIYAKU CO., LTD. (JP) 2005-04-07 US claimed
EP-1400243-A1 Calcium-activated K channel activator TANABE SEIYAKU CO., LTD. (JP) 2004-03-24 EP claimed
EP-1377289-A2 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE J.B. Chemicals & Pharmaceuticals Ltd. (IN) 2004-01-07 EP claimed
WO-2002074235-A2 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE J.B. CHEMICALS & PHARMACEUTICALS LTD (IN) 2002-09-26 WO claimed
US-6403629-B2 1-(P-(METHYLSULFONAMIDO)PHENYL)-3-TRIFLUOROMETHYL-5-PHENYLPYRA ZOLONE AND DERIVATIVES; ANTIINFLAMMATORY AGENTS J.B. CHEMICAL AND PHARMACEUTICALS LIMITED (IN) 2002-06-11 US claimed
US-20010047023-A1 New Heterocyclic compounds for therapeutic use J.B. CHEMICALS & PHARMACEUTICALS LIMITED 2001-11-29 US claimed
EP-1377289-A4 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE JB CHEMICALS & PHARMACEUTICALS (IN) 2008-09-10 EP disclosed
EP-1377289-A2 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE J.B. Chemicals & Pharmaceuticals Ltd. (IN) 2004-01-07 EP disclosed
WO-2002074235-A2 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE J.B. CHEMICALS & PHARMACEUTICALS LTD (IN) 2002-09-26 WO disclosed
US-6403629-B2 1-(P-(METHYLSULFONAMIDO)PHENYL)-3-TRIFLUOROMETHYL-5-PHENYLPYRA ZOLONE AND DERIVATIVES; ANTIINFLAMMATORY AGENTS J.B. CHEMICAL AND PHARMACEUTICALS LIMITED (IN) 2002-06-11 US disclosed
US-20010047023-A1 New Heterocyclic compounds for therapeutic use J.B. CHEMICALS & PHARMACEUTICALS LIMITED 2001-11-29 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-20050075359-A1 Large conductance calcium-activated K channel opener KCNN3, KCNN2, KCNN1 PTGS2 806/4885PTGS1 760/4885CYP2C9 2086/4885
US-20010047023-A1 New Heterocyclic compounds for therapeutic use AADAC, NAT1, FPR1 PTGS2 352/4885PTGS1 94/4885CYP2C9 478/4885

“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.