SCHEMBL1049543

SCHEMBL1049543

COCCCc1c[nH]c2ccc(C(C)C(CC(N)C(O)CNC(C)C)C(C)C)cc12

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR1D P28221 6/20 0.39
HTR1B P28222 6/20 0.38
PTGS2 P35354 2/20 0.34
TRPV1 Q8NER1 2/20 0.34
HTR1A P08908 4/20 0.34
HTR2A P28223 3/20 0.34
HTR2C P28335 3/20 0.34
HTR2B P41595 2/20 0.34
SPR P35270 1/20 0.34
MTNR1A P48039 2/20 0.33
MTNR1B P49286 2/20 0.33
SLC6A4 P31645 2/20 0.33
CYP2D6 P10635 2/20 0.33
CYP1A2 P05177 2/20 0.33
NFKB1 P19838 2/20 0.33
MAPT P10636 1/20 0.33
TSHR P16473 1/20 0.33
HTR7 P34969 1/20 0.33
HTR6 P50406 1/20 0.33
HTR4 Q13639 1/20 0.33

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
Hydrochloric Acid SCHEMBL1049681 0.99 HTR1D (0.39) HTR1DHTR1BPTGS2TRPV1HTR1A
Hydrochloric Acid SCHEMBL1048916 0.87 HTR1D (0.36) HTR1DHTR1BPTGS2TRPV1HTR1A
Hydrochloric Acid SCHEMBL1050543 0.86 TRPV1 (0.36) HTR1DPTGS2TRPV1HTR1AHTR2B
SCHEMBL5050472 0.86 HTR1D (0.35) HTR1DHTR1BPTGS2TRPV1SPR
Hydrochloric Acid SCHEMBL5164080 0.85 HTR1D (0.40) HTR1DHTR1BPTGS2TRPV1HTR1A
SCHEMBL3769416 0.84 HTR1D (0.38) HTR1DHTR1BPTGS2TRPV1SPR
SCHEMBL4539260 0.84 HTR1D (0.38) HTR1DHTR1BPTGS2TRPV1SPR
SCHEMBL1051771 0.82 ACHE (0.33) HTR1DHTR1BPTGS2TRPV1SPR
Hydrochloric Acid SCHEMBL1051875 0.80 HTR1D (0.38) HTR1DHTR1BHTR1AHTR2A
SCHEMBL1047567 0.79 HTR1D (0.39) HTR1DHTR1BPTGS2TRPV1HTR1A

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-7868036-B2 Organic compounds NOVARTIS AG (CH) 2011-01-11 US disclosed
US-20080058320-A1 Organic Compounds NOVARTIS AG (CH) 2008-03-06 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-20080058320-A1 Organic Compounds REN, AGTR1, ADH1C HTR1D 698/4885HTR1B 517/4885PTGS2 2088/4885

“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.