SCHEMBL4519552

SCHEMBL4519552

Clc1ccc(-c2cscn2)c(N2CCCC2)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PKM P14618 1/20 0.44
ALOX15 P16050 1/20 0.44
CASP1 P29466 1/20 0.44
HSD17B10 Q99714 1/20 0.44
CHKA P35790 1/20 0.43
LMNA P02545 2/20 0.42
POLB P06746 1/20 0.42
ALDH1A1 P00352 4/20 0.42
KDM4E B2RXH2 1/20 0.42
HTT P42858 1/20 0.42
METAP2 P50579 1/20 0.42
METAP1 P53582 1/20 0.42
GRM5 P41594 1/20 0.40
PIM1 P11309 1/20 0.40
MAPK1 P28482 3/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
AR P10275 1/20 0.39
P2RX7 Q99572 1/20 0.38
NPC1 O15118 3/20 0.38
RAB9A P51151 3/20 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
SCHEMBL14754460 0.85 ALDH1A1 (0.46) PKMALOX15HSD17B10LMNAALDH1A1
SCHEMBL4530178 0.77 MEN1 (0.45) ALOX15LMNAPOLBALDH1A1KDM4E
SCHEMBL17626044 0.77 LMNA (0.42) PKMALOX15CASP1HSD17B10CHKA
SCHEMBL19626507 0.74 AR (0.45) PKMALOX15CASP1HSD17B10CHKA
SCHEMBL19625509 0.71 AR (0.43) PKMALOX15CASP1HSD17B10CHKA
SCHEMBL5992396 0.70 CYP19A1 (0.51) ALOX15HSD17B10LMNAALDH1A1HTT
SCHEMBL20348643 0.70 METAP2 (0.43) PKMLMNAALDH1A1HTTMETAP2
SCHEMBL17275050 0.70 KDM4A (0.48) CASP1HSD17B10ALDH1A1KDM4EMETAP2
SCHEMBL6309417 0.69 ALDH1A1 (0.63) PKMALOX15CASP1HSD17B10CHKA
SCHEMBL5106269 0.69 ALDH1A1 (0.53) PKMALOX15CASP1HSD17B10CHKA

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 3 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-20130059869-A1 METHODS AND COMPOSITIONS FOR TREATING DISORDERS HYDRA BIOSCIENCES, INC. 2013-03-07 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 (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-20120108614-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELANE, CASP3, MMP8 PKM 3563/4885ALOX15 1080/4885CASP1 13/4885
US-20130165427-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELANE, CASP3, MMP8 PKM 3563/4885ALOX15 1080/4885CASP1 13/4885
US-20130059869-A1 METHODS AND COMPOSITIONS FOR TREATING DISORDERS TRPA1, TRPV1, TRPV3 PKM 1876/4885ALOX15 148/4885CASP1 1194/4885

“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.