SCHEMBL19046854

SCHEMBL19046854

CC(C)[C@H]1CN(I)Cc2ccccc21

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ABHD6 Q9BV23 1/20 0.41
▸ SLC6A2 P23975 6/20 0.39
▸ SLC6A4 P31645 6/20 0.39
▸ SLC6A3 Q01959 6/20 0.39
▸ PRCP P42785 1/20 0.38
▸ OPRM1 P35372 2/20 0.36
▸ OPRK1 P41145 2/20 0.36
▸ HTR2A P28223 2/20 0.36
▸ CHRNB2 P17787 1/20 0.36
▸ CHRNA4 P43681 1/20 0.36
▸ KCNH2 Q12809 2/20 0.35
▸ CHRM2 P08172 1/20 0.35
▸ CHRM1 P11229 1/20 0.35
▸ ADRA2B P18089 1/20 0.35
▸ ADRA2C P18825 1/20 0.35
▸ CHRM3 P20309 1/20 0.35
▸ HTR2C P28335 1/20 0.35
▸ HRH1 P35367 1/20 0.35
▸ HTR2B P41595 1/20 0.35
▸ SMN1; SMN2 Q16637 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
SCHEMBL19046948 1.00 ABHD6 (0.41) ABHD6SLC6A2SLC6A4SLC6A3PRCP
SCHEMBL19046940 1.00 ABHD6 (0.41) ABHD6SLC6A2SLC6A4SLC6A3PRCP
SCHEMBL15131035 0.81 SLC6A2 (0.56) SLC6A2SLC6A4SLC6A3OPRM1OPRK1
SCHEMBL19010138 0.81 SLC6A2 (0.56) SLC6A2SLC6A4SLC6A3OPRM1OPRK1
SCHEMBL19010135 0.81 SLC6A2 (0.56) SLC6A2SLC6A4SLC6A3OPRM1OPRK1
SCHEMBL22183794 0.78 ABHD6 (0.51) ABHD6SLC6A2SLC6A4SLC6A3PRCP
SCHEMBL19046849 0.78 ABHD6 (0.51) ABHD6SLC6A2SLC6A4SLC6A3PRCP
SCHEMBL1614612 0.77 SLC6A2 (0.43) SLC6A2SLC6A4SLC6A3PRCPCYP2D6
SCHEMBL23057926 0.76 OPRM1 (0.41) ABHD6SLC6A2SLC6A4SLC6A3PRCP
SCHEMBL23057925 0.76 OPRM1 (0.41) ABHD6SLC6A2SLC6A4SLC6A3PRCP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170183330-A1 BENZIMIDAZOLE DERIVATIVES AS ERBB TYROSINE KINASE INHIBITORS FOR THE TREATMENT OF CANCER CAPELLA THERAPEUTICS, INC. (US) 2017-06-29 — — 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-20170183330-A1 BENZIMIDAZOLE DERIVATIVES AS ERBB TYROSINE KINASE INHIBITORS FOR THE TREATMENT OF CANCER ERBB2, ERBB4, ERBB3 ABHD6 3479/4885SLC6A2 4743/4885SLC6A4 4233/4885

“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.

Send feedback