SCHEMBL1645182

SCHEMBL1645182

O=C(O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 1/20 0.67
TXNRD3 Q86VQ6 1/20 0.67
TXNRD2 Q9NNW7 1/20 0.67
GSTP1 P09211 1/20 0.58
GSTM2 P28161 1/20 0.58
MAPT P10636 8/20 0.58
NPSR1 Q6W5P4 3/20 0.58
GAA P10253 1/20 0.58
LMNA P02545 3/20 0.58
KDM4E B2RXH2 1/20 0.58
HTT P42858 2/20 0.57
SLC6A2 P23975 2/20 0.55
SLC6A4 P31645 2/20 0.55
SLC6A3 Q01959 2/20 0.55
MEN1 O00255 4/20 0.53
KMT2A Q03164 4/20 0.53
RAB9A P51151 2/20 0.53
TDP1 Q9NUW8 2/20 0.53
PSMD14 O00487 1/20 0.53
ALDH1A1 P00352 3/20 0.52

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
SCHEMBL29484401 1.00 TXNRD1 (0.67) TXNRD1TXNRD3TXNRD2GSTP1GSTM2
SCHEMBL4003277 0.86 LMNA (0.68) GSTP1GSTM2MAPTNPSR1GAA
SCHEMBL2028311 0.85 SLC6A2 (0.68) GSTP1GSTM2MAPTGAALMNA
SCHEMBL3174865 0.85 GSTP1 (0.57) TXNRD1TXNRD3TXNRD2GSTP1GSTM2
SCHEMBL17080274 0.85 LMNA (0.63) GSTP1GSTM2MAPTGAALMNA
SCHEMBL1645181 0.85 SLC6A4 (0.75) GSTP1GSTM2MAPTGAALMNA
SCHEMBL4001367 0.85 GSTP1 (0.57) TXNRD1TXNRD3TXNRD2GSTP1GSTM2
SCHEMBL1645800 0.85 MAPT (0.60) TXNRD1TXNRD3TXNRD2GSTP1GSTM2
SCHEMBL4636875 0.85 PDE7A (0.66) GSTP1GSTM2MAPTLMNAKDM4E
SCHEMBL13240473 0.85 LMNA (0.53) TXNRD1TXNRD3TXNRD2GSTP1GSTM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111763187-B Coumarin-based hydrogen sulfide fluorescent probe and preparation method and application thereof 湖南科技大学 2022-09-30 CN claimed
CN-110903325-B Cyclometalated iridium complex probe and preparation method and application thereof 湖南科技大学 2022-05-13 CN claimed
CN-109485627-B Coumarin derivative, synthesis method thereof and application of coumarin derivative in detection of hydrogen sulfide 山西大学 2022-03-18 CN claimed
CN-111777572-A Benzothiazole-based hydrogen sulfide fluorescent probe and preparation method and application thereof 湖南科技大学 2020-10-16 CN claimed
CN-111763187-A Coumarin-based hydrogen sulfide fluorescent probe and preparation method and application thereof 湖南科技大学 2020-10-13 CN claimed
CN-110903325-A Ring metal iridium complex probe and preparation method and application thereof 湖南科技大学 2020-03-24 CN claimed
EP-3490552-B1 SELECTIVE BROMODOMAIN INHIBITION OF FUNGAL BDF1 UNIV SOUTHERN CALIFORNIA (US) 2022-11-23 EP disclosed
CN-111763187-B Coumarin-based hydrogen sulfide fluorescent probe and preparation method and application thereof 湖南科技大学 2022-09-30 CN disclosed
CN-110903325-B Cyclometalated iridium complex probe and preparation method and application thereof 湖南科技大学 2022-05-13 CN disclosed
CN-109485627-B Coumarin derivative, synthesis method thereof and application of coumarin derivative in detection of hydrogen sulfide 山西大学 2022-03-18 CN disclosed
US-10918647-B2 Selective bromodomain inhibition of fungal Bdf1 UNIVERSITY OF SOUTHERN CALIFORNIA (US) 2021-02-16 US disclosed
CN-111777572-A Benzothiazole-based hydrogen sulfide fluorescent probe and preparation method and application thereof 湖南科技大学 2020-10-16 CN disclosed
CN-111763187-A Coumarin-based hydrogen sulfide fluorescent probe and preparation method and application thereof 湖南科技大学 2020-10-13 CN disclosed
CN-110903325-A Ring metal iridium complex probe and preparation method and application thereof 湖南科技大学 2020-03-24 CN disclosed
US-20190240232-A1 SELECTIVE BROMODOMAIN INHIBITION OF FUNGAL BDF1 UNIVERSITY OF SOUTHERN CALIFORNIA (US) 2019-08-08 US disclosed
EP-3490552-A1 SELECTIVE BROMODOMAIN INHIBITION OF FUNGAL BDF1 University of Southern California (US) 2019-06-05 EP disclosed
CN-109485627-A A kind of coumarin derivative and its synthetic method and the application in detection hydrogen sulfide 山西大学 2019-03-19 CN disclosed
WO-2018022802-A1 SELECTIVE BROMODOMAIN INHIBITION OF FUNGAL BDF1 UNIVERSITY OF SOUTHERN CALIFORNIA (US) 2018-02-01 WO disclosed
US-20110097274-A1 Carbon-11 and fluorine-18 labeled radioligands for positron emission tomography (PET) imaging for the brain serotonin transporters NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-04-28 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-10918647-B2 Selective bromodomain inhibition of fungal Bdf1 BRPF3, BRD3, BRD1 TXNRD1 3647/4885TXNRD3 3034/4885TXNRD2 3978/4885
US-20110097274-A1 Carbon-11 and fluorine-18 labeled radioligands for positron emission tomography (PET) imaging for the brain serotonin transporters SLC6A4, SLC18A2, SLC6A2 TXNRD1 2389/4885TXNRD3 2940/4885TXNRD2 3023/4885
US-20190240232-A1 SELECTIVE BROMODOMAIN INHIBITION OF FUNGAL BDF1 BRPF3, BRD3, BRD1 TXNRD1 3647/4885TXNRD3 3034/4885TXNRD2 3978/4885

“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.