SCHEMBL9979054

SCHEMBL9979054

CCCCCC(CC)OC(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRKCA P17252 2/20 0.50
PRKCD Q05655 2/20 0.50
ALDH1A1 P00352 3/20 0.47
HDAC3 O15379 1/20 0.47
HDAC1 Q13547 1/20 0.47
HDAC2 Q92769 1/20 0.47
L3MBTL1 Q9Y468 2/20 0.45
ATM Q13315 1/20 0.45
MGLL Q99685 2/20 0.44
POLB P06746 1/20 0.44
MAPT P10636 4/20 0.43
CRHBP P24387 2/20 0.43
CRHR2 Q13324 2/20 0.43
ADRB2 P07550 2/20 0.43
ADRB1 P08588 2/20 0.43
ADRB3 P13945 2/20 0.43
ALOX12 P18054 1/20 0.43
SLC6A2 P23975 1/20 0.43
SLC6A4 P31645 1/20 0.43
SLC6A3 Q01959 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
SCHEMBL12537417 0.91 ALDH1A1 (0.49) ALDH1A1HDAC3HDAC1HDAC2L3MBTL1
SCHEMBL8446208 0.91 PRKCA (0.52) PRKCAPRKCDHDAC3HDAC1HDAC2
SCHEMBL9721791 0.87 PRKCA (0.61) PRKCAPRKCDALDH1A1MAPTPNLIP
SCHEMBL17077052 0.87 ALDH1A1 (0.51) ALDH1A1HDAC3HDAC1HDAC2L3MBTL1
SCHEMBL17083857 0.87 ALDH1A1 (0.51) ALDH1A1HDAC3HDAC1HDAC2L3MBTL1
SCHEMBL9979048 0.86 LSS (0.43) PRKCAPRKCDALDH1A1L3MBTL1ATM
SCHEMBL17941247 0.85 ALDH1A1 (0.50) ALDH1A1HDAC3HDAC1HDAC2L3MBTL1
SCHEMBL15382426 0.85 ALDH1A1 (0.52) ALDH1A1HDAC3HDAC1HDAC2MGLL
SCHEMBL29052458 0.84 ALDH1A1 (0.52) ALDH1A1HDAC3HDAC1HDAC2L3MBTL1
SCHEMBL260436 0.84 ALDH1A1 (0.52) ALDH1A1HDAC3HDAC1HDAC2L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020141081-A1 PROCESS FOR SYNTHESIZING S-TRIAZINE COMPOUNDS CLARIANT INTERNATIONAL LTD (CH) 2020-07-09 WO disclosed
EP-3674293-A1 PROCESS FOR SYNTHESIZING S-TRIAZINE COMPOUNDS Clariant International Ltd (CH) 2020-07-01 EP disclosed
US-8309715-B2 Camphor-derived β-amino alcohol compounds, method for manufacturing the same and asymmetric addition of organozinc to aldehydes using the same NATIONAL TSING HUA UNIVERSITY (TW) 2012-11-13 US disclosed
CN-102516241-A CNS active fused bicycloheterocycle substituted azabicyclic alkane derivatives ABBOTT LAB 2012-06-27 CN disclosed
US-20110313159-A1 CAMPHOR-DERIVED BETA-AMINO ALCOHOL COMPOUNDS, METHOD FOR MANUFACTURING THE SAME AND ASYMMETRIC ADDITION OF ORGANOZINC TO ALDEHYDES USING THE SAME NATIONAL TSING HUA UNIVERSITY (TW) 2011-12-22 US disclosed
CN-101925599-A Azabicyclic alkane derivatives as the biaryl substituted of nicotinic acetylcholine receptor activity modulators ABBOTT LAB 2010-12-22 CN disclosed
CN-101448825-A CNS active fused bicyclic heterocycle substituted azabicycloalkane derivatives ABBOTT LAB (US) 2009-06-03 CN 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-20110313159-A1 CAMPHOR-DERIVED BETA-AMINO ALCOHOL COMPOUNDS, METHOD FOR MANUFACTURING THE SAME AND ASYMMETRIC ADDITION OF ORGANOZINC TO ALDEHYDES USING THE SAME ADH1C, DDC, DCXR PRKCA 113/4885PRKCD 68/4885ALDH1A1 216/4885

“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.