SCHEMBL2994517

SCHEMBL2994517

O=C(Cl)[C@H]1CCCc2ccccc21

nearest known ligand 0.51

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.51
HTT P42858 2/20 0.49
XBP1 P17861 1/20 0.49
TAS1R3 Q7RTX0 1/20 0.48
TAS1R1 Q7RTX1 1/20 0.48
TAS1R2 Q8TE23 1/20 0.48
PIN1 Q13526 1/20 0.47
BLM P54132 1/20 0.47
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
EPHX1 P07099 1/20 0.47
TSHR P16473 1/20 0.47
CRBN Q96SW2 4/20 0.46
IDO1 P14902 1/20 0.46

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
SCHEMBL31391124 1.00 ALDH1A1 (0.51) ALDH1A1HTTXBP1TAS1R3TAS1R1
SCHEMBL2994523 1.00 ALDH1A1 (0.51) ALDH1A1HTTXBP1TAS1R3TAS1R1
SCHEMBL13240611 1.00 ALDH1A1 (0.51) ALDH1A1HTTXBP1TAS1R3TAS1R1
Toluene SCHEMBL29131456 0.91 LMNA (0.48) ALDH1A1HTTXBP1TAS1R3TAS1R1
SCHEMBL7213715 0.89 PIN1 (0.58) ALDH1A1HTTXBP1TAS1R3TAS1R1
SCHEMBL30070890 0.89 PIN1 (0.58) ALDH1A1HTTXBP1TAS1R3TAS1R1
SCHEMBL27261538 0.85 HTT (0.51) ALDH1A1HTTXBP1PIN1BLM
SCHEMBL2796237 0.84 HTT (0.54) ALDH1A1HTTPIN1BLMMEN1
SCHEMBL2792830 0.84 HTT (0.54) ALDH1A1HTTPIN1BLMMEN1
SCHEMBL242244 0.84 HTT (0.54) ALDH1A1HTTPIN1BLMMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117263932-A Method for reducing residual solvent in palonosetron hydrochloride 药源药物化学(上海)有限公司 2023-12-22 CN claimed
CN-117263931-A Method for preparing palonosetron hydrochloride 药源药物化学(上海)有限公司 2023-12-22 CN claimed
CN-108178756-B Preparation method of palonosetron hydrochloride and intermediate thereof 上海博志研新药物技术有限公司 2020-03-27 CN claimed
CN-117263931-A Method for preparing palonosetron hydrochloride 药源药物化学(上海)有限公司 2023-12-22 CN disclosed
CN-117263932-A Method for reducing residual solvent in palonosetron hydrochloride 药源药物化学(上海)有限公司 2023-12-22 CN disclosed
CN-117263931-A Method for preparing palonosetron hydrochloride 药源药物化学(上海)有限公司 2023-12-22 CN disclosed
CN-108178756-B Preparation method of palonosetron hydrochloride and intermediate thereof 上海博志研新药物技术有限公司 2020-03-27 CN disclosed
US-20130079521-A1 NOVEL PALONOSETRON SALTS AND PROCESSES FOR PREPARATION AND PURIFICATION THEREOF CHEMAGIS LTD. (IL) 2013-03-28 US disclosed
US-8334388-B2 Palonosetron salts and processes for preparation and purification thereof CHEMAGIS LTD. (IL) 2012-12-18 US disclosed
US-20100174080-A1 NOVEL PALONOSETRON SALTS AND PROCESSES FOR PREPARATION AND PURIFICATION THEREOF CHEMAGIS LTD. (IL) 2010-07-08 US disclosed
EP-2155199-A2 NOVEL PALONOSETRON SALTS AND PROCESSES FOR PREPARATION AND PURIFICATION THEREOF Chemagis Ltd. (IL) 2010-02-24 EP disclosed
WO-2008146283-A2 NOVEL PALONOSETRON SALTS AND PROCESSES FOR PREPARATION AND PURIFICATION THEREOF CHEMAGIS LTD. (IL) 2008-12-04 WO disclosed
US-5576434-A (1-azabicyclo[2.2.2]oct-3-yl) (1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amine and n-(1-azabicyclo[2.2.2]oc HELSINN HEALTHCARE SA (CH) 1996-11-19 US disclosed
US-5510486-A Process for preparing 2-(1-azabicyclo 2.2.2!oct-3-yl)-2,3,3A,4,5,6-hexahydro-1H-benz de!isoquinolin-1-one SYNTEX (U.S.A.) INC. (US) 1996-04-23 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-20100174080-A1 NOVEL PALONOSETRON SALTS AND PROCESSES FOR PREPARATION AND PURIFICATION THEREOF HTR3C, HTR3A, CYP3A43 ALDH1A1 2996/4885HTT 2163/4885XBP1 4369/4885
US-20130079521-A1 NOVEL PALONOSETRON SALTS AND PROCESSES FOR PREPARATION AND PURIFICATION THEREOF HTR3C, HTR3A, CYP3A43 ALDH1A1 2845/4885HTT 2274/4885XBP1 4433/4885

“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.