SCHEMBL2397031

SCHEMBL2397031

CC(C)(C)C(=O)[CH]Cc1cccc(C(F)(F)F)c1

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ACP3 P15309 1/20 0.49
EPHX1 P07099 6/20 0.47
HTR2A P28223 1/20 0.46
HTR2C P28335 1/20 0.46
HTR2B P41595 1/20 0.46
MAOB P27338 2/20 0.46
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
MAPT P10636 2/20 0.46
TAAR1 Q96RJ0 1/20 0.45
IDO1 P14902 1/20 0.44
NR4A2 P43354 1/20 0.44
PRKCA P17252 1/20 0.44
PRKCD Q05655 1/20 0.44
MLYCD O95822 1/20 0.44
CES2 O00748 1/20 0.44
HTT P42858 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43

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
SCHEMBL2399712 0.78 CHRM2 (0.49) EPHX1
SCHEMBL39835 0.77 TAAR1 (0.56) ACP3EPHX1HTR2AHTR2CHTR2B
SCHEMBL10871836 0.77 MAOB (0.43) MAOBMEN1KMT2AMAPTCES2
SCHEMBL13012068 0.76 MEN1 (0.56) ACP3EPHX1HTR2AHTR2CHTR2B
Pivalate SCHEMBL9952824 0.76 ACP3 (0.53) ACP3EPHX1HTR2AHTR2CHTR2B
SCHEMBL4286019 0.75 KDM4E (0.50) ACP3EPHX1MAOBMEN1KMT2A
SCHEMBL6264578 0.75 HTR2A (0.56) ACP3EPHX1HTR2AHTR2CHTR2B
SCHEMBL6789638 0.75 MAOB (0.48) ACP3EPHX1HTR2AHTR2CHTR2B
SCHEMBL5120041 0.74 ALDH1A1 (0.51) ACP3EPHX1MEN1KMT2AMAPT
SCHEMBL5120039 0.74 ALDH1A1 (0.51) ACP3EPHX1MEN1KMT2AMAPT

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-20110237528-A1 COMPOSITIONS AND METHODS COMPRISING IMIDAZOLE AND TRIAZOLE DERIVATIVES INSTITUTE FOR ONEWORLD HEALTH (US) 2011-09-29 US disclosed
US-20100144733-A1 Compounds, compositions and methods comprising heteroaromatic derivatives INSTITUTE FOR ONEWORLD HEALTH 2010-06-10 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 (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-20100144733-A1 Compounds, compositions and methods comprising heteroaromatic derivatives CFTR, PKD1, PKD2 ACP3 4036/4885EPHX1 1829/4885HTR2A 2540/4885
US-20110237528-A1 COMPOSITIONS AND METHODS COMPRISING IMIDAZOLE AND TRIAZOLE DERIVATIVES CFTR, PKD1, PKD2 ACP3 3725/4885EPHX1 3380/4885HTR2A 3901/4885

“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.