SCHEMBL21594

SCHEMBL21594

c1cc(-c2ccc3sc4ccc(-c5cccc(N6CCNCC6)c5)cc4c3c2)cc(N2CCNCC2)c1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR7 P34969 9/20 0.65
HTR1A P08908 7/20 0.65
ADRB1 P08588 4/20 0.50
HTR2C P28335 3/20 0.50
HTR3E A5X5Y0 3/20 0.50
HTR3B O95264 3/20 0.50
HTR3A P46098 3/20 0.50
HTR3D Q70Z44 3/20 0.50
HTR3C Q8WXA8 3/20 0.50
SIGMAR1 Q99720 3/20 0.50
TP53 P04637 2/20 0.50
CYP1A2 P05177 2/20 0.50
CYP3A4 P08684 2/20 0.50
CYP2D6 P10635 2/20 0.50
THRB P10828 2/20 0.50
CYP2C9 P11712 1/20 0.50
HTR2A P28223 1/20 0.50
SLC6A4 P31645 1/20 0.50
CYP2C19 P33261 1/20 0.50
HTR2B P41595 1/20 0.50

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
SCHEMBL10198628 0.86 PIM1 (0.50) HTR7HTR1AADRB1HTR3EHTR3B
SCHEMBL15244929 0.82 ADRB1 (0.53) HTR7HTR1AADRB1HTR2CHTR3E
SCHEMBL15274976 0.81 PIM1 (0.46) HTR7HTR1AADRB1HTR3EHTR3B
SCHEMBL1914606 0.79 HTR7 (1.00) HTR7HTR1AADRB1HTR2CHTR3E
SCHEMBL30022113 0.79 HTR7 (1.00) HTR7HTR1AADRB1HTR2CHTR3E
Hydrochloric Acid SCHEMBL29157433 0.78 HTR7 (0.96) HTR7HTR1AADRB1HTR2CHTR3E
Hydrochloric Acid SCHEMBL6786785 0.78 HTR7 (0.96) HTR7HTR1AADRB1HTR2CHTR3E
SCHEMBL30146627 0.78 HTR7 (0.96) HTR7HTR1AADRB1HTR2CHTR3E
SCHEMBL13118661 0.77 HTR7 (0.76) HTR7HTR1AADRB1HTR2CHTR3E
SCHEMBL15577989 0.77 HTR7 (1.00) HTR7HTR1AADRB1HTR2CHTR3E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160287586-A1 COMPOUNDS AND METHODS FOR TREATING CANDIDIASIS AND ASPERGILLUS INFECTIONS CELLCEUTIX CORPORATION 2016-10-06 US disclosed
US-20160287586-A1 COMPOUNDS AND METHODS FOR TREATING CANDIDIASIS AND ASPERGILLUS INFECTIONS CELLCEUTIX CORPORATION 2016-10-06 US disclosed
US-20120115877-A1 Facially Amphiphilic Compounds, Compositions, And Uses Thereof In Treating Cancer POLYMEDIX, INC. (US) 2012-05-10 US disclosed
US-20120115877-A1 Facially Amphiphilic Compounds, Compositions, And Uses Thereof In Treating Cancer POLYMEDIX, INC. (US) 2012-05-10 US disclosed
WO-2012027230-A1 FACIALLY AMPHIPHILIC COMPOUNDS, COMPOSITIONS, AND USES THEREOF IN TREATING CANCER POLYMEDIX, INC. (US) 2012-03-01 WO 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-20120115877-A1 Facially Amphiphilic Compounds, Compositions, And Uses Thereof In Treating Cancer LIPA, ABHD16A, SGMS1 HTR7 2645/4885HTR1A 4190/4885ADRB1 4085/4885
US-20160287586-A1 COMPOUNDS AND METHODS FOR TREATING CANDIDIASIS AND ASPERGILLUS INFECTIONS ERG28, DPM1, MANBA HTR7 4794/4885HTR1A 4813/4885ADRB1 3357/4885

“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.