SCHEMBL2594596

SCHEMBL2594596

Nc1cc([N+](=O)[O-])ccc1C(F)(F)F

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 3/20 0.55
GAA P10253 2/20 0.55
THRB P10828 1/20 0.55
TSHR P16473 1/20 0.55
PDE7A Q13946 1/20 0.54
TDP1 Q9NUW8 6/20 0.53
ALDH1A1 P00352 6/20 0.52
FFAR4 Q5NUL3 1/20 0.51
ALOX15 P16050 1/20 0.50
POLB P06746 2/20 0.48
HTT P42858 1/20 0.47
MEN1 O00255 2/20 0.45
MAPT P10636 2/20 0.45
GFER P55789 2/20 0.45
KMT2A Q03164 2/20 0.45
KDM4E B2RXH2 1/20 0.43
ATM Q13315 1/20 0.43
APEX1 P27695 1/20 0.43
CASP6 P55212 1/20 0.43
CTDSP1 Q9GZU7 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
SCHEMBL30092967 1.00 CYP3A4 (0.55) CYP3A4GAATHRBTSHRPDE7A
SCHEMBL1532376 0.87 FFAR4 (0.60) CYP3A4GAATHRBTSHRPDE7A
SCHEMBL1999857 0.82 PDE7A (0.54) TSHRPDE7ATDP1ALDH1A1FFAR4
SCHEMBL395023 0.81 TSHR (0.59) CYP3A4GAATHRBTSHRTDP1
SCHEMBL8147133 0.79 ALDH1A1 (0.58) TSHRPDE7ATDP1ALDH1A1POLB
SCHEMBL1010657 0.79 ALDH1A1 (0.53) GAATSHRPDE7ATDP1ALDH1A1
SCHEMBL30619304 0.79 ALDH1A1 (0.53) GAATSHRPDE7ATDP1ALDH1A1
SCHEMBL11649757 0.78 ALDH1A1 (0.50) CYP3A4GAATHRBTSHRPDE7A
SCHEMBL15123102 0.78 PDE7A (0.47) CYP3A4TSHRPDE7ATDP1ALDH1A1
SCHEMBL696354 0.78 ALDH1A1 (0.60) CYP3A4TSHRPDE7ATDP1ALDH1A1

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230058312-A1 ARYL AND HETEROARYL COMPOUNDS, AND THERAPEUTIC USES THEREOF IN CONDITIONS ASSOCIATED WITH THE ALTERATION OF THE ACTIVITY OF GALACTOCEREBROSIDASE GAIN THERAPEUTICS SA (CH) 2023-02-23 US disclosed
EP-4065546-A1 ARYL AND HETEROARYL COMPOUNDS, AND THERAPEUTIC USES THEREOF IN CONDITIONS ASSOCIATED WITH THE ALTERATION OF THE ACTIVITY OF GALACTOCEREBROSIDASE Gain Therapeutics SA (CH) 2022-10-05 EP disclosed
WO-2021105906-A1 ARYL AND HETEROARYL COMPOUNDS, AND THERAPEUTIC USES THEREOF IN CONDITIONS ASSOCIATED WITH THE ALTERATION OF THE ACTIVITY OF GALACTOCEREBROSIDASE GAIN THERAPEUTICS SA (CH) 2021-06-03 WO disclosed
US-20190135835-A1 MK2 INHIBITORS AND USES THEREOF BRISTOL-MYERS SQUIBB COMPANY 2019-05-09 US disclosed
US-10138256-B2 MK2 inhibitors and uses thereof CELGENE CAR LLC (BM) 2018-11-27 US disclosed
US-9938411-B2 Disperse azo dyes HUNTSMAN INTERNATIONAL LLC (US) 2018-04-10 US disclosed
US-20160137610-A1 Compounds that Modulate EGFR Activity and Methods for Treating or Preventing Conditions Therewith Gatekeeper Pharmaceuticals, Inc. 2016-05-19 US disclosed
US-20160137610-A1 Compounds that Modulate EGFR Activity and Methods for Treating or Preventing Conditions Therewith Gatekeeper Pharmaceuticals, Inc. 2016-05-19 US disclosed
EP-2968339-A1 MK2 INHIBITORS AND USES THEREOF Celgene Avilomics Research, Inc. (US) 2016-01-20 EP disclosed
EP-2655518-B1 DISPERSE AZO DYES HUNTSMAN ADV MAT SWITZERLAND (CH) 2016-01-06 EP disclosed
WO-2012084417-A1 DISPERSE AZO DYES HUNTSMAN ADVANCED MATERIALS (SWITZERLAND) GMBH (CH) 2012-06-28 WO disclosed
WO-2011140338-A1 COMPOUNDS THAT MODULATE EGFR ACTIVITY AND METHODS FOR TREATING OR PREVENTING CONDITIONS THEREWITH Gatekeeper Pharmaceuticals, Inc. (US) 2011-11-10 WO disclosed
US-7365085-B2 Compounds and methods SMITHKLINE BEECHAM CORPORATION (US) 2008-04-29 US disclosed
EP-1575495-A2 COMPOUNDS AND METHODS SmithKline Beecham Corporation (US) 2005-09-21 EP disclosed
US-20050113580-A1 Amide compounds and methods of using the same SMITHKLINE BEECHAM CORP 2005-05-26 US disclosed
WO-2003082205-A2 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2003-10-09 WO disclosed
US-4897484-A DIAZOTIZATION, CYCLIZATION, AROMATIZATION CIBA-GEIGY CORPORATION (US) 1990-01-30 US disclosed
US-4136019-A ORGANIC TRIFLUORO COMPOUND AS SELECTIVITY AGENT, FATTY ACID COLLECTOR UNITED STATES BORAX & CHEMICAL CORP. (US) 1979-01-23 US disclosed
US-4107316-A Fluorurated amides of nicotinic acid and the process for the preparation thereof SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 1978-08-15 US disclosed
US-4059402-A SUBLIMATION, MONOAZO DYES BAYER AKTIENGESELLSCHAFT (DT) 1977-11-22 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 (5 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-20160137610-A1 Compounds that Modulate EGFR Activity and Methods for Treating or Preventing Conditions Therewith EGFR, ERBB2, BRCA1 CYP3A4 4681/4885GAA 611/4885THRB 403/4885
US-20230058312-A1 ARYL AND HETEROARYL COMPOUNDS, AND THERAPEUTIC USES THEREOF IN CONDITIONS ASSOCIATED WITH THE ALTERATION OF THE ACTIVITY OF GALACTOCEREBROSIDASE GBA1, GALC, MAN2B1 CYP3A4 1033/4885GAA 6/4885THRB 353/4885
US-20050113580-A1 Amide compounds and methods of using the same NR1H2, NR1H3, PPARA CYP3A4 267/4885GAA 1405/4885THRB 558/4885
US-10138256-B2 MK2 inhibitors and uses thereof MKNK2, DUSP2, MKNK1 CYP3A4 3209/4885GAA 2587/4885THRB 3575/4885
US-20190135835-A1 MK2 INHIBITORS AND USES THEREOF MKNK2, DUSP2, MKNK1 CYP3A4 3209/4885GAA 2587/4885THRB 3575/4885

“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.