SCHEMBL1105877

SCHEMBL1105877

C[C@@H](NCC1CCN(c2ccc(C(=O)O)cn2)CC1c1ccccc1)c1csc2ccccc12

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 2/20 0.39
ALDH1A1 P00352 5/20 0.38
RAB9A P51151 5/20 0.38
SMN1; SMN2 Q16637 4/20 0.38
KDM4E B2RXH2 2/20 0.38
MAPK1 P28482 2/20 0.38
HMOX1 P09601 1/20 0.38
HSD17B2 P37059 1/20 0.37
SMO Q99835 1/20 0.36
NPC1 O15118 4/20 0.36
MAPT P10636 2/20 0.36
TSHR P16473 2/20 0.36
LMNA P02545 1/20 0.36
DGAT2 Q96PD7 1/20 0.36
HPGD P15428 3/20 0.36
TP53 P04637 1/20 0.36
HTT P42858 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
CASR P41180 4/20 0.35
HDAC1 Q13547 3/20 0.35

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
SCHEMBL1105819 0.88 CASR (0.47) HSD17B2CASR
SCHEMBL1105849 0.87 CASR (0.49) CASR
SCHEMBL1105813 0.86 CXCR3 (0.38) HSD17B2
SCHEMBL1106020 0.85 HMOX1 (0.38) HMOX1HSD17B2
SCHEMBL1105776 0.84 CASR (0.45) ALDH1A1KDM4EHSD17B2HPGDCASR
SCHEMBL1105800 0.84 CASR (0.38) ALDH1A1SMN1; SMN2HSD17B2MAPTTSHR
SCHEMBL1105799 0.83 HSD17B2 (0.37) HSD17B2MAPTCASR
SCHEMBL1105817 0.81 CASR (0.44) CASR
SCHEMBL1105792 0.80 CCR5 (0.41) ALDH1A1RAB9ASMN1; SMN2KDM4EHSD17B2
SCHEMBL1105788 0.80 PPARG (0.37) RAB9AHSD17B2NPC1CASR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8153658-B2 Piperidine derivative or salt thereof ASTELLAS PHARMA, INC. (JP) 2012-04-10 US disclosed
US-8153658-B2 Piperidine derivative or salt thereof ASTELLAS PHARMA, INC. (JP) 2012-04-10 US disclosed
US-20100029687-A1 PIPERIDINE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC. (JP) 2010-02-04 US disclosed
US-20100029687-A1 PIPERIDINE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC. (JP) 2010-02-04 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 (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-20100029687-A1 PIPERIDINE DERIVATIVE OR SALT THEREOF CASR, CYP2R1, HCAR1 HRH3 669/4885ALDH1A1 1644/4885RAB9A 406/4885

“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.