SCHEMBL5961831

SCHEMBL5961831

CCCOc1ccc(F)cc1F

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 2/20 0.50
HTR2B P41595 2/20 0.50
HTR2A P28223 1/20 0.50
L3MBTL1 Q9Y468 3/20 0.46
MEN1 O00255 2/20 0.46
ALDH1A1 P00352 2/20 0.46
POLB P06746 2/20 0.46
KMT2A Q03164 2/20 0.46
KDM4E B2RXH2 1/20 0.46
USP2 O75604 1/20 0.46
TP53 P04637 1/20 0.46
GAA P10253 1/20 0.46
MAPT P10636 1/20 0.46
CASP1 P29466 1/20 0.46
HTT P42858 1/20 0.46
CASP7 P55210 1/20 0.46
ATM Q13315 1/20 0.46
FAAH O00519 2/20 0.45
HPGD P15428 1/20 0.44
CSNK2A1 P68400 2/20 0.42

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
SCHEMBL878692 0.90 FAAH (0.53) HTR2CHTR2BHTR2AL3MBTL1MEN1
SCHEMBL9341108 0.87 THRA (0.53) HTR2BL3MBTL1MEN1ALDH1A1KMT2A
SCHEMBL6790486 0.84 HTR2C (0.47) HTR2CHTR2BHTR2AL3MBTL1MEN1
SCHEMBL9484389 0.84 MAPT (0.46) HTR2CHTR2BHTR2AL3MBTL1MEN1
SCHEMBL1547577 0.83 L3MBTL1 (0.53) L3MBTL1MEN1ALDH1A1POLBKMT2A
SCHEMBL21388207 0.83 L3MBTL1 (0.48) L3MBTL1MEN1ALDH1A1POLBKMT2A
SCHEMBL9340707 0.83 L3MBTL1 (0.46) L3MBTL1MEN1ALDH1A1POLBKMT2A
SCHEMBL14402360 0.82 HPGD (0.47) L3MBTL1MEN1ALDH1A1POLBKMT2A
SCHEMBL14293809 0.82 MAPT (0.50) HTR2CHTR2BHTR2AL3MBTL1MEN1
SCHEMBL14409236 0.82 HTR2C (0.49) HTR2CHTR2BHTR2AL3MBTL1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11664093-B2 Extrapolative prediction of enantioselectivity enabled by computer-driven workflow, new molecular representations and machine learning THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2023-05-30 US disclosed
US-20220144829-A1 AMINO ACID COMPOUNDS AND METHODS OF USE PLIANT THERAPEUTICS, INC. 2022-05-12 US disclosed
US-20200109141-A1 AMINO ACID COMPOUNDS AND METHODS OF USE PLIANT THERAPEUTICS, INC. 2020-04-09 US disclosed
US-7074523-B2 Lithium secondary battery HITACHI, LTD. (JP) 2006-07-11 US disclosed
US-20040106039-A1 nonaqueous electrolytic solution containing a compound that is oxidized at a voltage > a charge end voltage of the battery and a compound which inhibits reactions at voltages < the charge end voltage ARAI JUICHI (JP) 2004-06-03 US disclosed
US-20030003370-A1 Nonaqueous electrolytic solution containing a compound which is oxidized at a voltage higher than a charge end voltage of the lithium secondary battery and a compound which inhibits reactions at voltages lower than said charge end voltage. HITACHI, LTD. (JP) 2003-01-02 US disclosed
EP-1258939-A2 Lithium secondary battery Hitachi, Ltd. (JP) 2002-11-20 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 (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-20220144829-A1 AMINO ACID COMPOUNDS AND METHODS OF USE ITGB6, ITGA1, ITGAL HTR2C 4499/4885HTR2B 4001/4885HTR2A 4229/4885
US-20200109141-A1 AMINO ACID COMPOUNDS AND METHODS OF USE ITGB6, ITGA1, ITGAL HTR2C 4499/4885HTR2B 4001/4885HTR2A 4229/4885

“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.