SCHEMBL6326183

SCHEMBL6326183

CCc1cc(OC)c(OCCCC(=O)O)cc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 3/20 0.50
NPC1 O15118 2/20 0.50
MEN1 O00255 2/20 0.50
CYP3A4 P08684 2/20 0.50
CYP2C19 P33261 2/20 0.50
KMT2A Q03164 2/20 0.50
SMN1; SMN2 Q16637 3/20 0.48
ALDH1A1 P00352 6/20 0.47
L3MBTL1 Q9Y468 2/20 0.47
CYP2D6 P10635 1/20 0.47
KDM4E B2RXH2 2/20 0.44
HTT P42858 2/20 0.44
LMNA P02545 2/20 0.44
TDP1 Q9NUW8 1/20 0.44
HPGD P15428 1/20 0.44
CTSD P07339 2/20 0.44
MAPT P10636 1/20 0.43
MAPK1 P28482 1/20 0.43
CYP1A2 P05177 1/20 0.43

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
SCHEMBL329986 0.91 RAB9A (0.47) RAB9ANPC1MEN1CYP3A4CYP2C19
SCHEMBL6858339 0.89 CTSD (0.46) RAB9ANPC1MEN1CYP3A4CYP2C19
SCHEMBL4668525 0.88 HTR2A (0.48) RAB9ANPC1MEN1CYP3A4CYP2C19
SCHEMBL26365149 0.85 SMN1; SMN2 (0.48) RAB9ANPC1MEN1CYP3A4CYP2C19
SCHEMBL7407867 0.84 CTSD (0.57) RAB9ANPC1MEN1CYP3A4CYP2C19
SCHEMBL23124356 0.84 HTT (0.48) NPC1MEN1CYP3A4KMT2ASMN1; SMN2
SCHEMBL9249682 0.83 CTSD (0.53) RAB9ANPC1MEN1CYP3A4CYP2C19
SCHEMBL18089348 0.82 HTT (0.50) NPC1MEN1CYP3A4KMT2AALDH1A1
SCHEMBL4185655 0.82 ALDH1A1 (0.66) MEN1CYP3A4CYP2C19KMT2ASMN1; SMN2
SCHEMBL15953682 0.82 CYP3A4 (0.44) RAB9ANPC1MEN1CYP3A4CYP2C19

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-9574189-B2 Enzymatic encoding methods for efficient synthesis of large libraries NUEVOLUTION A/S (DK) 2017-02-21 US disclosed
US-20090264300-A1 ENZYMATIC ENCODING METHODS FOR EFFICIENT SYNTHESIS OF LARGE LIBRARIES NUEVOLUTION A/S (DK) 2009-10-22 US disclosed
EP-1588173-B1 AFFINITY FISHING FOR LIGANDS AND PROTEINS RECEPTORS NOVO NORDISK AS (DK) 2008-11-26 EP disclosed
US-20050148031-A1 Catalytic efficiency and/or specificity of non-native substrates of enzymes NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2005-07-07 US disclosed
WO-2004068139-A2 IMPROVEMENT OF CATALYTIC EFFICIENCY AND/OR SPECIFICITY OF NON-NATIVE SUBSTRATES OF ENZYMES THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2004-08-12 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 (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-20090264300-A1 ENZYMATIC ENCODING METHODS FOR EFFICIENT SYNTHESIS OF LARGE LIBRARIES RNGTT, DUT, EMG1 RAB9A 3185/4885NPC1 4720/4885MEN1 3861/4885

“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.