SCHEMBL3631085

SCHEMBL3631085

CC1CCc2ccccc2N1Cc1ccc(CNc2ccc(CCC(=O)[O-])c(F)c2)cc1OS(C)(=O)=O.CC1CCc2ccccc2N1Cc1ccc(CNc2ccc(CCC(=O)[O-])c(F)c2)cc1OS(C)(=O)=O.[Ca+2]

nearest known ligand 0.36

Known targets — ChEMBL curated mechanism

GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHMGCRMMP1MMP13MMP7MMP8PTGS1PTGS2ileSpolrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 8/20 0.36
FFAR4 Q5NUL3 4/20 0.36
MEN1 O00255 1/20 0.35
LMNA P02545 1/20 0.35
POLB P06746 1/20 0.35
GAA P10253 1/20 0.35
MAPT P10636 1/20 0.35
TSHR P16473 1/20 0.35
MAPK1 P28482 1/20 0.35
KMT2A Q03164 1/20 0.35
CHRM2 P08172 2/20 0.33
CHRM4 P08173 2/20 0.33
CHRM1 P11229 2/20 0.33
HSD17B3 P37058 1/20 0.33
CHRM3 P20309 1/20 0.33
INSR P06213 1/20 0.32
IGF1R P08069 1/20 0.32

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
SCHEMBL3631746 0.93 FFAR1 (0.44) FFAR1FFAR4HSD17B3
SCHEMBL3631083 0.92 FFAR1 (0.43) FFAR1FFAR4HSD17B3
SCHEMBL3631920 0.90 FFAR1 (0.37) FFAR1FFAR4MEN1LMNAPOLB
SCHEMBL3630901 0.89 FFAR1 (0.37) FFAR1FFAR4CHRM2CHRM4CHRM1
SCHEMBL3629943 0.82 FFAR1 (0.44) FFAR1FFAR4HSD17B3
SCHEMBL3630898 0.81 FFAR1 (0.44) FFAR1FFAR4HSD17B3
SCHEMBL3623890 0.80 FFAR1 (0.38) FFAR1FFAR4
SCHEMBL3631584 0.77 CHRM2 (0.42) MEN1LMNAPOLBGAAMAPT
SCHEMBL3629234 0.73 MEN1 (0.46) MEN1LMNAPOLBGAAMAPT
SCHEMBL3631554 0.67 FFAR1 (0.37) FFAR1FFAR4INSRIGF1R

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7786165-B2 Aminophenylpropanoic acid derivative TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-31 US disclosed
US-20080269220-A1 Aminophenylpropanoic Acid Derivative TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-10-30 US disclosed
EP-1726580-A1 AMINOPHENYLPROPANOIC ACID DERIVATIVE Takeda Pharmaceutical Company Limited (JP) 2006-11-29 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 (1 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-20080269220-A1 Aminophenylpropanoic Acid Derivative GPR119, GPR55, GPR65 FFAR1 5/4885FFAR4 18/4885MEN1 3372/4885

“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.