SCHEMBL4531746

SCHEMBL4531746

N/C(=C\S)c1ccc(N2CCCCC2)c(C(F)(F)F)c1

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 1/20 0.44
GAA P10253 3/20 0.43
KDM4E B2RXH2 2/20 0.43
L3MBTL1 Q9Y468 2/20 0.43
CYP3A4 P08684 1/20 0.43
SLC9A1 P19634 1/20 0.43
CYP2C19 P33261 1/20 0.43
HSD17B10 Q99714 1/20 0.43
POLB P06746 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
NOTUM Q6P988 1/20 0.42
ALDH1A1 P00352 1/20 0.41
PKM P14618 1/20 0.41

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
SCHEMBL4539478 0.99 TAAR1 (0.45) TAAR1GAAKDM4EL3MBTL1CYP3A4
SCHEMBL15075695 0.87 SMN1; SMN2 (0.51) KDM4ECYP3A4SLC9A1CYP2C19NOTUM
SCHEMBL1397423 0.83 ALDH1A1 (0.55) TAAR1GAAKDM4EL3MBTL1CYP3A4
SCHEMBL4524615 0.82 ALDH1A1 (0.58) GAAKDM4EL3MBTL1HSD17B10POLB
SCHEMBL15384274 0.82 ALDH1A1 (0.58) GAAKDM4EL3MBTL1HSD17B10POLB
SCHEMBL2776207 0.80 KDM4E (0.61) TAAR1GAAKDM4EL3MBTL1HSD17B10
SCHEMBL3643489 0.80 KDM4E (0.61) TAAR1GAAKDM4EL3MBTL1HSD17B10
SCHEMBL3526351 0.79 TTR (0.59) TAAR1GAAKDM4EL3MBTL1HSD17B10
SCHEMBL30949180 0.77 TAAR1 (0.50) TAAR1NOTUMALDH1A1
SCHEMBL17386600 0.77 TAAR1 (0.56) TAAR1NOTUM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130165427-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES HYDRA BIOSCIENCES, INC. (US) 2013-06-27 US disclosed
US-20120108614-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES HYDRA BIOSCIENCES, INC. 2012-05-03 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 (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-20120108614-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELANE, CASP3, MMP8 TAAR1 992/4885GAA 1962/4885KDM4E 4024/4885
US-20130165427-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELANE, CASP3, MMP8 TAAR1 992/4885GAA 1962/4885KDM4E 4024/4885

“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.