SCHEMBL13866

SCHEMBL13866

Cc1ccc(C(F)(F)F)cc1OCCCN

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 4/20 0.41
PPARG P37231 3/20 0.41
CYP1A2 P05177 2/20 0.41
CYP2C9 P11712 2/20 0.41
TSHR P16473 2/20 0.41
TTR P02766 1/20 0.41
CYP2C8 P10632 1/20 0.41
CHRM1 P11229 1/20 0.41
ADRA1A P35348 1/20 0.41
HTR2B P41595 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
SLCO1B3 Q9NPD5 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
CISD1 Q9NZ45 1/20 0.41
SLCO1B1 Q9Y6L6 1/20 0.41
LMNA P02545 2/20 0.40
MAPT P10636 2/20 0.40
ALDH1A1 P00352 2/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40

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
SCHEMBL14037 0.89 ESR1 (0.49) PPARAPPARGCYP1A2CYP2C9LMNA
SCHEMBL12167539 0.85 PTGDR2 (0.49) PPARAPPARGCYP1A2CYP2C9TSHR
SCHEMBL14850050 0.81 L3MBTL1 (0.40) PPARALMNAMAPTL3MBTL1ATM
SCHEMBL165552 0.80 ESR1 (0.57) PPARAPPARGCYP1A2CYP2C9LMNA
SCHEMBL13696455 0.80 CYP2C19 (0.51) CYP1A2CYP2C9LMNAMAPTALDH1A1
SCHEMBL14672453 0.79 KDM4E (0.59) CYP1A2CYP2C9TDP1LMNAMAPT
Hydrochloric Acid SCHEMBL28350759 0.79 ESR1 (0.56) PPARAPPARGCYP1A2CYP2C9SMN1; SMN2
SCHEMBL14853355 0.78 PPARD (0.49) PPARAPPARGCYP1A2CYP2C9LMNA
SCHEMBL14850081 0.78 HTT (0.41) PPARASMN1; SMN2LMNAMAPTALDH1A1
SCHEMBL13672 0.78 FFAR4 (0.46) PPARAPPARGCYP1A2CYP2C9TSHR

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-9845297-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2017-12-19 US disclosed
US-20160031828-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME SILICON VALLEY BANK 2016-02-04 US disclosed
US-9216979-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2015-12-22 US disclosed
US-20130090326-A1 Antimicrobial Compounds and Methods of Making and Using the Same RIB-X PHARMACEUTICALS, INC. (US) 2013-04-11 US disclosed
WO-2011047323-A2 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME RIB-X PHARMACEUTICALS, INC. (US) 2011-04-21 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-20130090326-A1 Antimicrobial Compounds and Methods of Making and Using the Same MPO, LPO, CAT PPARA 923/4885PPARG 1836/4885CYP1A2 1366/4885
US-20160031828-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MPO, LPO, CAT PPARA 923/4885PPARG 1836/4885CYP1A2 1366/4885

“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.