SCHEMBL13596180

SCHEMBL13596180

CCCc1ccc(NCC(N)c2ccccc2)cc1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 2/20 0.48
SPHK1 Q9NYA1 1/20 0.47
HTR2A P28223 1/20 0.41
BCDIN3D Q7Z5W3 1/20 0.40
GBA1 P04062 1/20 0.40
FNTA P49354 1/20 0.40
FNTB P49356 1/20 0.40
SIGMAR1 Q99720 1/20 0.39
AAK1 Q2M2I8 1/20 0.39
TACR1 P25103 2/20 0.38
OPRM1 P35372 1/20 0.37
OPRD1 P41143 1/20 0.37
OPRK1 P41145 1/20 0.37
OPRL1 P41146 1/20 0.37

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
SCHEMBL2012632 0.86 ADRB2 (0.49) ADRB2HTR2AGBA1FNTAFNTB
SCHEMBL3941219 0.86 ADRB2 (0.49) ADRB2HTR2AGBA1FNTAFNTB
SCHEMBL13072252 0.85 ADRB2 (0.46) ADRB2SPHK1BCDIN3DGBA1FNTA
SCHEMBL13596185 0.81 ADRB2 (0.71) ADRB2
SCHEMBL18539226 0.81 GBA1 (0.50) GBA1FNTAFNTBAAK1
SCHEMBL28442139 0.78 ALDH1A1 (0.45) ADRB2BCDIN3DGBA1FNTAFNTB
SCHEMBL14832179 0.74 SPHK1 (0.47) ADRB2SPHK1SIGMAR1
SCHEMBL27765030 0.73 KMT2A (0.45) ADRB2HTR2ASIGMAR1OPRM1OPRD1
SCHEMBL28219424 0.73 ADRB2 (0.49) ADRB2SPHK1
SCHEMBL27486404 0.73 HTT (0.63)

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-20090318396-A1 CORTICOSTEROID LINKED BETA-AGONIST COMPOUNDS FOR USE IN THERAPY GILEAD SCIENCES, INC. (US) 2009-12-24 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-20090318396-A1 CORTICOSTEROID LINKED BETA-AGONIST COMPOUNDS FOR USE IN THERAPY ADRB1, ADRB2, ADRB3 ADRB2 2/4885SPHK1 518/4885HTR2A 377/4885

“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.