SCHEMBL7903545

SCHEMBL7903545

Nc1c(C(=O)O)cc(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.64
LMNA P02545 2/20 0.56
MAPT P10636 2/20 0.56
HTT P42858 1/20 0.56
TDP1 Q9NUW8 3/20 0.51
HPGD P15428 2/20 0.51
CYP3A4 P08684 2/20 0.51
TSHR P16473 2/20 0.51
ALOX15 P16050 1/20 0.51
HIF1A Q16665 1/20 0.51
TXNRD1 Q16881 1/20 0.51
TXNRD3 Q86VQ6 1/20 0.51
TXNRD2 Q9NNW7 1/20 0.51
AKR1B1 P15121 2/20 0.47
AKR1C4 P17516 2/20 0.47
AKR1C3 P42330 2/20 0.47
AKR1C2 P52895 2/20 0.47
AKR1C1 Q04828 2/20 0.47
POLB P06746 1/20 0.46
CYP2C9 P11712 1/20 0.46

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
SCHEMBL9015339 0.83 ALDH1A1 (0.82) ALDH1A1LMNAMAPTHTTTDP1
SCHEMBL19585480 0.83 MAPT (0.57) ALDH1A1LMNAMAPTHTTTDP1
SCHEMBL23273179 0.83 MAPT (0.57) ALDH1A1LMNAMAPTHTTTDP1
SCHEMBL1752555 0.83 MAPT (0.57) ALDH1A1LMNAMAPTHTTTDP1
SCHEMBL12499482 0.81 MAPT (0.56) ALDH1A1LMNAMAPTHTTTDP1
SCHEMBL1202928 0.81 TDP1 (0.70) ALDH1A1LMNAMAPTHTTTDP1
SCHEMBL9311405 0.79 ALDH1A1 (0.50) ALDH1A1LMNAMAPTHTTTDP1
SCHEMBL9311399 0.79 ALDH1A1 (0.50) ALDH1A1LMNAMAPTHTTTDP1
SCHEMBL505189 0.79 ALDH1A1 (0.50) ALDH1A1LMNATDP1CYP3A4TSHR
SCHEMBL2415016 0.78 ALDH1A1 (1.00) ALDH1A1LMNAMAPTHTTTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2022128850-A1 NOVEL ISOQUINOLINE DERIVATIVES AND PHARMACEUTICAL COPOSITIONS THEREOF FOR THE TREATMENT OF DISEASES GALAPAGOS NV (BE) 2022-06-23 WO disclosed
WO-2022128850-A1 NOVEL ISOQUINOLINE DERIVATIVES AND PHARMACEUTICAL COPOSITIONS THEREOF FOR THE TREATMENT OF DISEASES GALAPAGOS NV (BE) 2022-06-23 WO disclosed
US-10604493-B2 Compositions, methods of use, and methods of treatment UNIVERSITY OF SOUTH FLORIDA (US) 2020-03-31 US disclosed
US-20170088524-A1 Compositions, Methods of Use, And Methods of Treatment UNIVERSITY OF SOUTH FLORIDA 2017-03-30 US disclosed
US-9556131-B2 Compositions, methods of use, and methods of treatment UNIVERSITY OF SOUTH FLORIDA (US) 2017-01-31 US disclosed
US-20140378516-A1 COMPOSITIONS, METHODS OF USE, AND METHODS OF TREATMENT UNIVERSITY OF SOUTH FLORIDA 2014-12-25 US disclosed
CN-104159587-A Compositions, methods of use, and methods of treatment UNIV SOUTH FLORIDA 2014-11-19 CN disclosed
EP-2800568-A1 COMPOSITIONS, METHODS OF USE, AND METHODS OF TREATMENT University Of South Florida (US) 2014-11-12 EP disclosed
WO-2013103760-A1 COMPOSITIONS, METHODS OF USE, AND METHODS OF TREATMENT UNIVERSITY OF SOUTH FLORIDA (US) 2013-07-11 WO disclosed
US-6201119-B1 2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPIN-9-AMINE COMPOUNDS USEFUL AS INTERMEDIATES TO ANTIVIRALS JANSSEN PHARMACEUTICA N.V. (BE) 2001-03-13 US disclosed
US-5371079-A Administering to inhibit replication of HIV-1 in human cells JANSSEN PHARMACEUTICA N.V. (BE) 1994-12-06 US disclosed
US-5270464-A Anti-HIV-1 tetrahydroimidazo[1,4]benzodiazepin-2-(thi) ones JANSSEN PHARMACEUTICA N.V. (BE) 1993-12-14 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 (3 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-20140378516-A1 COMPOSITIONS, METHODS OF USE, AND METHODS OF TREATMENT LIPA, LCT, GAA ALDH1A1 780/4885LMNA 343/4885MAPT 2458/4885
US-10604493-B2 Compositions, methods of use, and methods of treatment LIPA, LCT, GAA ALDH1A1 780/4885LMNA 343/4885MAPT 2458/4885
US-20170088524-A1 Compositions, Methods of Use, And Methods of Treatment LIPA, LCT, GAA ALDH1A1 780/4885LMNA 343/4885MAPT 2458/4885

“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.