SCHEMBL4939627

SCHEMBL4939627

CC(C)Oc1ccc(OC(F)(F)F)cc1C=O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A3 P47895 1/20 0.41
ERN1 O75460 2/20 0.40
GRM7 Q14831 1/20 0.38
KCNK3 O14649 1/20 0.38
KCNK9 Q9NPC2 1/20 0.38
TACR1 P25103 1/20 0.38
CYP1A2 P05177 1/20 0.37
MAPT P10636 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
PDE2A O00408 2/20 0.36
TUBB1 Q9H4B7 1/20 0.36
FFAR4 Q5NUL3 1/20 0.36
RXRA P19793 1/20 0.36
RXRB P28702 1/20 0.36
RXRG P48443 1/20 0.36
GPR3 P46089 2/20 0.36
ALDH1A1 P00352 1/20 0.36
CHRM2 P08172 1/20 0.35
CHRM1 P11229 1/20 0.35

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
SCHEMBL16961007 0.85 TACR1 (0.38) GRM7KCNK3KCNK9TACR1CYP1A2
SCHEMBL16958406 0.85 GRM7 (0.38) GRM7KCNK3KCNK9TACR1CYP1A2
SCHEMBL6500895 0.84 GPR3 (0.42) ERN1CYP1A2CYP2C9TUBB1GPR3
SCHEMBL6930848 0.84 ALDH1A3 (0.53) ALDH1A3ERN1CYP1A2MAPTCYP2C9
SCHEMBL1985337 0.83 TUBB1 (0.51) ERN1CYP1A2TUBB1ALDH1A1KDM4E
SCHEMBL15053694 0.81 KDM4E (0.40) MAPTTUBB1FFAR4ALDH1A1CHRM2
SCHEMBL27945949 0.81 ALDH1A1 (0.56) ALDH1A3ERN1CYP1A2MAPTCYP2C9
SCHEMBL30902375 0.79 LMNA (0.44) ERN1GRM7TACR1TUBB1FFAR4
SCHEMBL16955239 0.78 PPARD (0.41) GRM7KCNK3KCNK9TACR1CYP1A2
SCHEMBL29952907 0.77 GRM7 (0.39) GRM7KCNK3KCNK9TACR1PDE2A

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-20080221151-A1 3-AMINO-2-PHENYLPYRROLIDINE DERIVATIVES HUMPHREY JOHN MICHAEL 2008-09-11 US disclosed
US-7381741-B2 In which the amino is substituted by arylmethyl- or heteroarylmethyl- group, e.g., 2-Methoxybenzyl)-(2-phenylpyrrolidin-3-yl)-amine and 5-{[2-(3-Chloro-phenyl)-pyrrolidin-3-ylamino]-methyl}-6-methoxy-3-methyl-1,1a,3,7b-tetrahydro-3-aza-cyclopropa[a]naphalen-2-one; neurokinin 1 (Substance P) inhititors PFIZER INC (US) 2008-06-03 US disclosed
EP-1753718-A1 3-AMINO-2-PHENYLPYRROLIDINE DERIVATIVES Pfizer Products Incorporated (US) 2007-02-21 EP disclosed
US-20050288358-A1 3-amino-2-phenylpyrrolidine derivatives PFIZER INC. 2005-12-29 US disclosed
WO-2005115976-A1 3-AMINO-2-PHENYLPYRROLIDINE DERIVATIVES PFIZER PRODUCTS INC. (US) 2005-12-08 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-20080221151-A1 3-AMINO-2-PHENYLPYRROLIDINE DERIVATIVES PBK, KCND3, KCND2 ALDH1A3 2898/4885ERN1 1888/4885GRM7 2141/4885
US-20050288358-A1 3-amino-2-phenylpyrrolidine derivatives PBK, KCND3, KCND2 ALDH1A3 2898/4885ERN1 1888/4885GRM7 2141/4885

“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.