SCHEMBL17322726

SCHEMBL17322726

CCCC[N+]1=C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(C)ccc21

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADRB2 P07550 2/20 0.51
▸ HTR1A P08908 2/20 0.51
▸ PARP1 P09874 1/20 0.49
▸ BRD4 O60885 1/20 0.49
▸ HRH3 Q9Y5N1 2/20 0.48
▸ ABL1 P00519 1/20 0.46
▸ NAMPT P43490 1/20 0.45
▸ ADORA2A P29274 2/20 0.45
▸ SLC16A3 O15427 1/20 0.44
▸ PTPN1 P18031 1/20 0.43
▸ ADORA1 P30542 2/20 0.41
▸ CHRM1 P11229 3/20 0.40
▸ CHRM3 P20309 3/20 0.40
▸ CHRM2 P08172 2/20 0.40
▸ CHRM4 P08173 2/20 0.40
▸ CHRM5 P08912 2/20 0.40
▸ FOLH1 Q04609 1/20 0.40
▸ OPRK1 P41145 2/20 0.39
▸ OPRM1 P35372 1/20 0.39
▸ HRH2 P25021 3/20 0.39

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
SCHEMBL15298605 1.00 ADRB2 (0.51) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL16671983 0.97 ADRB2 (0.53) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL17088981 0.97 ADRB2 (0.46) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL11302387 0.95 ADRB2 (0.46) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL13991453 0.93 ADRB2 (0.52) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL15271642 0.92 ADRB2 (0.55) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL15271648 0.92 ADRB2 (0.55) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL15271632 0.92 ADRB2 (0.55) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL18020661 0.92 ADRB2 (0.45) ADRB2HTR1APARP1BRD4HRH3
SCHEMBL31551164 0.92 ADRB2 (0.58) ADRB2HTR1APARP1BRD4HRH3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9645153-B2 Labeling reagents and methods of their use Life Technologies Corporation (US) 2017-05-09 — — US disclosed
US-20150355186-A1 Labeling Reagents and Methods of Their Use INVITROGEN CORPORATION 2015-12-10 — — 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-20150355186-A1 Labeling Reagents and Methods of Their Use GUSB, CES2, MRPL21 ADRB2 3314/4885HTR1A 4460/4885PARP1 3237/4885

“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.

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