SCHEMBL18980918

SCHEMBL18980918

CC[N+]1(CC)CCCN(c2ccccc2)CC1.CS(=O)(=O)O

nearest known ligand 0.69

Known targets — ChEMBL curated mechanism

ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRNA10 known ✓ Q9GZZ6 12/20 0.50
CHRNA9 known ✓ Q9UGM1 12/20 0.50
CHRNA7 P36544 11/20 0.69
CYP3A4 P08684 1/20 0.45
ALOX15 P16050 1/20 0.45
CHRNB2 P17787 1/20 0.45
NFKB1 P19838 1/20 0.45
MAPK1 P28482 1/20 0.45
CHRNA3 P32297 1/20 0.45
CHRNA4 P43681 1/20 0.45
HSD17B10 Q99714 1/20 0.45
KMT2A Q03164 2/20 0.44
MEN1 O00255 1/20 0.44
POLB P06746 1/20 0.44
APOBEC3A P31941 1/20 0.44
PMP22 Q01453 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
HIF1A Q16665 1/20 0.44
APOBEC3G Q9HC16 1/20 0.44
CYP2C9 P11712 1/20 0.40

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
SCHEMBL18980917 0.92 CHRNA7 (0.69) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
SCHEMBL14066535 0.90 CHRNA7 (0.86) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
Bromide SCHEMBL18980912 0.88 CHRNA7 (0.83) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
Iodide SCHEMBL18980648 0.88 CHRNA7 (0.83) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
Hydrochloric Acid SCHEMBL18980891 0.88 CHRNA7 (0.83) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
Acetic Acid SCHEMBL18980645 0.86 CHRNA7 (0.69) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
SCHEMBL18980712 0.85 CHRNA7 (0.64) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
SCHEMBL10115432 0.83 CHRNA7 (1.00) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
SCHEMBL18980726 0.82 CHRNA7 (0.59) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15
Iodide SCHEMBL17144605 0.80 CHRNA7 (0.69) CHRNA7CHRNA10CHRNA9CYP3A4ALOX15

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
EP-3125903-B1 METHOD FOR USE OF HOMOPIPERAZINIUM COMPOUNDS IN THE TREATMENT OF CANCER UNIV LAVAL (CA) 2018-12-19 EP disclosed
US-20180235978-A1 METHOD FOR USE OF HOMOPIPERAZINIUM COMPOUNDS IN THE TREATMENT OF CANCER UNIVERSITé LAVAL (CA) 2018-08-23 US disclosed
US-9949984-B2 Method for use of homopiperazinium compounds in the treatment of cancer UNIVERSITé LAVAL (CA) 2018-04-24 US disclosed
US-20170173040-A1 METHOD FOR USE OF HOMOPIPERAZINIUM COMPOUNDS IN THE TREATMENT OF CANCER UNIVERSITé LAVAL (CA) 2017-06-22 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-20170173040-A1 METHOD FOR USE OF HOMOPIPERAZINIUM COMPOUNDS IN THE TREATMENT OF CANCER HCCS, XDH, XPA CHRNA10 1486/4885CHRNA9 1050/4885CHRNA7 861/4885
US-20180235978-A1 METHOD FOR USE OF HOMOPIPERAZINIUM COMPOUNDS IN THE TREATMENT OF CANCER MGMT, KAT5, KAT2B CHRNA10 2552/4885CHRNA9 1642/4885CHRNA7 2418/4885

“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.