SCHEMBL1105792

SCHEMBL1105792

C[C@@H](NCC1CCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1c1ccccc1)c1csc2ccccc12

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 1/20 0.41
NPC1 O15118 5/20 0.41
RAB9A P51151 5/20 0.41
SMN1; SMN2 Q16637 5/20 0.41
MAPT P10636 5/20 0.41
STAT1 P42224 1/20 0.41
FAAH O00519 1/20 0.40
TP53 P04637 5/20 0.39
NFKB1 P19838 2/20 0.38
NFKB2 Q00653 2/20 0.38
RELA Q04206 2/20 0.38
LMNA P02545 2/20 0.38
HSD17B2 P37059 1/20 0.37
HTT P42858 1/20 0.37
TSHR P16473 1/20 0.36
PRSS12 P56730 1/20 0.36
CASR P41180 4/20 0.36
NAMPT P43490 2/20 0.36
HPGD P15428 2/20 0.35
GRIN2B Q13224 1/20 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
SCHEMBL1105985 0.87 CASR (0.49) CCR5NPC1RAB9ASMN1; SMN2MAPT
SCHEMBL1105788 0.87 PPARG (0.37) NPC1RAB9AHSD17B2CASR
Hydrochloric Acid SCHEMBL1097219 0.86 CASR (0.50) CCR5NPC1RAB9ASMN1; SMN2MAPT
SCHEMBL1105819 0.85 CASR (0.47) HSD17B2CASR
SCHEMBL1105787 0.83 KDM1A (0.41) CCR5MAPTHSD17B2
SCHEMBL4102131 0.81 HSD17B2 (0.38) HSD17B2CASR
SCHEMBL4102125 0.81 HSD17B2 (0.38) HSD17B2CASR
SCHEMBL1105727 0.80 CASR (0.49) CCR5NPC1RAB9ASMN1; SMN2MAPT
SCHEMBL1105877 0.80 HRH3 (0.39) NPC1RAB9ASMN1; SMN2MAPTTP53
SCHEMBL1105776 0.80 CASR (0.45) HSD17B2CASRHPGDKDM4EALDH1A1

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 CCR5 542/4885NPC1 2162/4885RAB9A 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.