SCHEMBL3727703

SCHEMBL3727703

O=C(NC1CCC(C(=O)OCCC(C(=O)NCC(F)(F)F)c2ccccc2)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MTTP P55157 17/20 0.47
CHRM2 P08172 1/20 0.47
ADRA2A P08913 1/20 0.47
ADORA3 P0DMS8 1/20 0.47
CHRM1 P11229 1/20 0.47
DRD1 P21728 1/20 0.47
TBXA2R P21731 1/20 0.47
PTGS1 P23219 1/20 0.47
SLC6A2 P23975 1/20 0.47
ADRA1A P35348 1/20 0.47
OPRM1 P35372 1/20 0.47
DRD3 P35462 1/20 0.47
SLC6A3 Q01959 1/20 0.47
KCNH2 Q12809 1/20 0.47
MTR Q99707 1/20 0.47
KLRK1 P26718 1/20 0.42
MICA Q29983 1/20 0.42
APOB P04114 1/20 0.40
GAA P10253 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
SCHEMBL13351400 0.87 MTTP (0.45) MTTPKLRK1MICAAPOBGAA
SCHEMBL3727608 0.80 MTTP (0.68) MTTPCHRM2ADRA2AADORA3CHRM1
SCHEMBL3727606 0.80 MTTP (0.68) MTTPCHRM2ADRA2AADORA3CHRM1
SCHEMBL13318995 0.80 MTTP (0.68) MTTPCHRM2ADRA2AADORA3CHRM1
SCHEMBL3729136 0.78 MTTP (0.48) MTTP
SCHEMBL3730705 0.75 GAA (0.59) MTTPCHRM2ADRA2AADORA3CHRM1
SCHEMBL3734758 0.75 APOB (0.42) MTTPCHRM2ADRA2AADORA3CHRM1
SCHEMBL3730555 0.74 GAA (0.43) MTTPCHRM2ADRA2AADORA3CHRM1
SCHEMBL3734759 0.73 MTTP (0.41) MTTPCHRM2ADRA2AADORA3CHRM1
SCHEMBL3732695 0.71 MTTP (0.44) MTTPAPOB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 US claimed
US-20050075367-A1 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2005-04-07 US claimed
EP-1479666-A1 ESTER COMPOUND AND MEDICINAL USE THEREOF JAPAN TOBACCO INC. (JP) 2004-11-24 EP claimed
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 US disclosed
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 US disclosed
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 US disclosed
US-7625948-B2 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2009-12-01 US disclosed
US-7625948-B2 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2009-12-01 US disclosed
US-7625948-B2 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2009-12-01 US disclosed
US-20050075367-A1 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2005-04-07 US disclosed
EP-1479666-A1 ESTER COMPOUND AND MEDICINAL USE THEREOF JAPAN TOBACCO INC. (JP) 2004-11-24 EP 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-20050075367-A1 Ester compound and medicinal use thereof LIPC, CES1, MTTP MTTP 3/4885CHRM2 533/4885ADRA2A 2718/4885
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF LIPC, CES1, MTTP MTTP 3/4885CHRM2 440/4885ADRA2A 2511/4885

“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.