SCHEMBL9997391

SCHEMBL9997391

CC(=O)OC(OC(C)=O)C(=Cc1ccc(Br)cc1)C(C)C

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.42
MEN1 O00255 4/20 0.42
LMNA P02545 3/20 0.42
MAPT P10636 2/20 0.42
S1PR4 O95977 1/20 0.42
S1PR1 P21453 1/20 0.42
MAPK1 P28482 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
AKR1C3 P42330 1/20 0.35
CYP1A2 P05177 2/20 0.34
CYP2C9 P11712 2/20 0.34
CYP2C19 P33261 2/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
MAOB P27338 2/20 0.34
PTGS2 P35354 1/20 0.34
MAOA P21397 1/20 0.33
BCL2L1 Q07817 2/20 0.33
BCL2 P10415 2/20 0.33
MCL1 Q07820 1/20 0.33

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
SCHEMBL9998236 0.86 LMNA (0.42) KMT2ALMNAMAPTAKR1C3MAOB
SCHEMBL9997484 0.84 TRPA1 (0.45) KMT2AMEN1LMNAMAPTNPSR1
SCHEMBL9998589 0.84 CYP2C9 (0.43) KMT2AMEN1AKR1C3CYP1A2CYP2C9
SCHEMBL9998420 0.84 KDM4E (0.42) KMT2AMEN1LMNAMAPTMAPK1
SCHEMBL9997311 0.84 AKR1C3 (0.46) KMT2AMEN1MAPTAKR1C3CYP3A4
SCHEMBL9997490 0.82 HSD17B3 (0.42) KMT2AMEN1MAPTNPSR1AKR1C3
SCHEMBL9997472 0.82 KMT2A (0.45) KMT2AMEN1LMNAMAPTS1PR4
SCHEMBL9997471 0.82 KMT2A (0.45) KMT2AMEN1LMNAMAPTS1PR4
SCHEMBL9997514 0.82 CYP1A2 (0.41) KMT2AMEN1LMNAMAPTMAPK1
SCHEMBL9997930 0.82 MAOB (0.38) KMT2AMEN1LMNAMAPTNPSR1

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-8558012-B2 2-fluoro-1,3-benzodithiol 1,1,3,3-tetraoxide derivative, production method thereof, and production method of monofluoromethyl group-containing compound using the same NAGOYA INSTITUTE OF TECHNOLOGY (JP) 2013-10-15 US disclosed
US-20110319637-A1 2-FLUORO-1,3-BENZODITHIOL 1,1,3,3-TETRAOXIDE DERIVATIVE, PRODUCTION METHOD THEREOF, AND PRODUCTION METHOD OF MONOFLUOROMETHYL GROUP-CONTAINING COMPOUND USING THE SAME NAGOYA INSTITUTE OF TECHNOLOGY (JP) 2011-12-29 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-20110319637-A1 2-FLUORO-1,3-BENZODITHIOL 1,1,3,3-TETRAOXIDE DERIVATIVE, PRODUCTION METHOD THEREOF, AND PRODUCTION METHOD OF MONOFLUOROMETHYL GROUP-CONTAINING COMPOUND USING THE SAME CBR1, CYP1B1, CYP2F1 KMT2A 2324/4885MEN1 1032/4885LMNA 3752/4885

“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.