SCHEMBL9891803

SCHEMBL9891803

CC(C)C(=O)Nc1nc(C(F)(F)F)co1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.49
CYP2C9 P11712 2/20 0.49
GRM1 Q13255 1/20 0.49
LTA4H P09960 1/20 0.42
EPHX2 P34913 1/20 0.42
SMN1; SMN2 Q16637 2/20 0.40
MLYCD O95822 1/20 0.39
HDAC4 P56524 1/20 0.37
MEF2D Q14814 1/20 0.37
KMT2A Q03164 1/20 0.37
MDM4 O15151 1/20 0.36
TP53 P04637 1/20 0.36
ALDH1A1 P00352 2/20 0.35
LMNA P02545 2/20 0.35
HTT P42858 2/20 0.35
CES2 O00748 1/20 0.35
ABCB11 O95342 1/20 0.35
GLA P06280 1/20 0.35
CYP3A4 P08684 1/20 0.35
ADORA3 P0DMS8 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
SCHEMBL20458268 0.86 CCR4 (0.41) CYP1A2CYP2C9GRM1SMN1; SMN2MLYCD
SCHEMBL9893001 0.82 CYP1A2 (0.52) CYP1A2CYP2C9GRM1LTA4HEPHX2
SCHEMBL11466238 0.80 ALDH1A1 (0.38) CYP1A2CYP2C9SMN1; SMN2KMT2AMDM4
SCHEMBL13490129 0.79 CYP1A2 (0.52) CYP1A2CYP2C9GRM1LTA4HEPHX2
SCHEMBL28550379 0.76 HSD11B1 (0.52) SMN1; SMN2MLYCDALDH1A1ADORA3
SCHEMBL21221165 0.76 CYP1A2 (0.47) CYP1A2CYP2C9GRM1LTA4HEPHX2
SCHEMBL27837681 0.71 FAAH (0.42) CYP1A2CYP2C9GRM1CHRM1
SCHEMBL21399793 0.71 CYP1A2 (0.51) CYP1A2CYP2C9GRM1LTA4HEPHX2
SCHEMBL12195706 0.70 CYP1A2 (0.42) CYP1A2CYP2C9GRM1LTA4HEPHX2
SCHEMBL9891929 0.70 EPHX2 (0.51) EPHX2SMN1; SMN2MLYCDALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8629157-B2 Pyrrolidine compounds which modulate the CB2 receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-14 US disclosed
US-20120142677-A1 Pyrrolidine Compounds Which Modulate The CB2 Receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 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 (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-20120142677-A1 Pyrrolidine Compounds Which Modulate The CB2 Receptor CNR2, CNR1, OPRL1 CYP1A2 1529/4885CYP2C9 1894/4885GRM1 308/4885

“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.