SCHEMBL15988993

SCHEMBL15988993

O=C(O)c1cc(C#Cc2ccc(O)cc2)ccc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
DTYMK P23919 1/20 0.53
HNF4A P41235 1/20 0.50
AKR1C2 P52895 1/20 0.43
AKR1C1 Q04828 1/20 0.43
CASP6 P55212 1/20 0.42
P2RY6 Q15077 1/20 0.41
TSHR P16473 2/20 0.40
FFAR1 O14842 1/20 0.39
BACE1 P56817 2/20 0.39
NPSR1 Q6W5P4 1/20 0.39
RXFP1 Q9HBX9 1/20 0.39
EGFR P00533 1/20 0.38
ALDH1A1 P00352 1/20 0.38
MEN1 O00255 1/20 0.38
TTR P02766 1/20 0.38
PPOX P50336 1/20 0.38
KMT2A Q03164 1/20 0.38
TDP1 Q9NUW8 1/20 0.38

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
SCHEMBL28134449 0.82 DTYMK (0.64) DTYMKAKR1C2AKR1C1CASP6TSHR
SCHEMBL267752 0.82 DTYMK (0.64) DTYMKAKR1C2AKR1C1CASP6TSHR
SCHEMBL31283743 0.82 DTYMK (0.64) DTYMKAKR1C2AKR1C1CASP6TSHR
SCHEMBL10831554 0.80 DTYMK (0.62) DTYMKAKR1C2AKR1C1CASP6TSHR
SCHEMBL6397073 0.80 DTYMK (0.62) DTYMKAKR1C2AKR1C1CASP6TSHR
SCHEMBL31431111 0.80 DTYMK (0.57) DTYMKCASP6TSHRMEN1KMT2A
SCHEMBL2772094 0.80 DTYMK (0.57) DTYMKCASP6TSHRMEN1KMT2A
SCHEMBL15988990 0.78 CASP6 (0.54) CASP6TSHR
SCHEMBL11282911 0.76 MEN1 (0.54) DTYMKAKR1C2AKR1C1CASP6BACE1
SCHEMBL15989079 0.73 TP53 (0.49) FFAR1NPSR1ALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9649373-B2 Neoseptins: small molecule adjuvants THE SCRIPPS INSTITUTE (US) 2017-05-16 US disclosed
US-9649373-B2 Neoseptins: small molecule adjuvants THE SCRIPPS INSTITUTE (US) 2017-05-16 US disclosed
EP-2958889-B1 NEOSEPTINS: SMALL MOLECULE ADJUVANTS SCRIPPS RESEARCH INST (US) 2017-03-22 EP disclosed
US-20160000907-A1 NEOSEPTINS: SMALL MOLECULE ADJUVANTS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-01-07 US disclosed
US-20160000907-A1 NEOSEPTINS: SMALL MOLECULE ADJUVANTS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-01-07 US disclosed
WO-2014131023-A1 NEOSEPTINS: SMALL MOLECULE ADJUVANTS THE SCRIPPS RESEARCH INSTITUTE (US) 2014-08-28 WO 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-20160000907-A1 NEOSEPTINS: SMALL MOLECULE ADJUVANTS TLR2, TLR4, TLR1 DTYMK 2591/4885HNF4A 3925/4885AKR1C2 4869/4885

“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.