SCHEMBL677568

SCHEMBL677568

COc1ccc(-c2cc(-c3ccc(C(C)=O)cc3)no2)cc1

nearest known ligand 0.68

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 8/20 0.68
RAB9A P51151 8/20 0.68
MAPT P10636 4/20 0.59
HPGD P15428 3/20 0.59
ALDH1A1 P00352 1/20 0.59
RECQL P46063 1/20 0.59
RXFP1 Q9HBX9 2/20 0.57
NPSR1 Q6W5P4 1/20 0.57
SMN1; SMN2 Q16637 4/20 0.54
MEN1 O00255 3/20 0.54
KMT2A Q03164 3/20 0.54
CYP1A2 P05177 1/20 0.54
TP53 P04637 2/20 0.53
PTGS2 P35354 1/20 0.50
PTPN1 P18031 1/20 0.50
ABCB1 P08183 1/20 0.49
ABCC1 P33527 1/20 0.49

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
SCHEMBL12171504 0.89 NPC1 (0.72) NPC1RAB9AMAPTHPGDALDH1A1
SCHEMBL12171611 0.89 RAB9A (0.68) NPC1RAB9AMAPTHPGDALDH1A1
SCHEMBL12171979 0.89 RAB9A (0.68) NPC1RAB9AMAPTHPGDALDH1A1
SCHEMBL12171880 0.89 NPC1 (0.72) NPC1RAB9AMAPTHPGDALDH1A1
SCHEMBL1181029 0.87 NPC1 (0.87) NPC1RAB9AMAPTHPGDALDH1A1
SCHEMBL677604 0.85 RAB9A (0.63) NPC1RAB9AMAPTHPGDALDH1A1
SCHEMBL12243210 0.85 RAB9A (0.59) NPC1RAB9AMAPTHPGDPTGS2
SCHEMBL14356463 0.84 HSD17B1 (0.57) NPC1RAB9AMAPTALDH1A1TP53
SCHEMBL11961393 0.84 NPC1 (0.65) NPC1RAB9AMAPTHPGDALDH1A1
SCHEMBL11961405 0.84 NPC1 (0.67) NPC1RAB9AMAPTHPGDALDH1A1

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-7902148-B2 Use of an echinocandin antifungal agent in combination with a glycopeptide antibacterial agent THERAVANCE, INC. (US) 2011-03-08 US disclosed
US-7902148-B2 Use of an echinocandin antifungal agent in combination with a glycopeptide antibacterial agent THERAVANCE, INC. (US) 2011-03-08 US disclosed
US-20090221470-A1 USE OF AN ECHINOCANDIN ANTIFUNGAL AGENT IN COMBINATION WITH A GLYCOPEPTIDE ANTIBACTERIAL AGENT CUMBERLAND PHARMACEUTICALS INC. 2009-09-03 US disclosed
US-20090221470-A1 USE OF AN ECHINOCANDIN ANTIFUNGAL AGENT IN COMBINATION WITH A GLYCOPEPTIDE ANTIBACTERIAL AGENT CUMBERLAND PHARMACEUTICALS INC. 2009-09-03 US disclosed
US-7452861-B2 Use of an echinocandin antifungal agent in combination with a glycopeptide antibacterial agent THERAVANCE, INC. (US) 2008-11-18 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-20090221470-A1 USE OF AN ECHINOCANDIN ANTIFUNGAL AGENT IN COMBINATION WITH A GLYCOPEPTIDE ANTIBACTERIAL AGENT DPM1, ERG28, ENGASE NPC1 353/4885RAB9A 3673/4885MAPT 4409/4885

“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.