SCHEMBL9969416

SCHEMBL9969416

CC(C)(C)CCOc1ccc([N+](=O)[O-])cn1

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.52
MEN1 O00255 4/20 0.52
PABPC1 P11940 2/20 0.52
HSPB1 P04792 2/20 0.48
CYP2C19 P33261 2/20 0.48
MAPT P10636 6/20 0.47
NPSR1 Q6W5P4 2/20 0.47
GAA P10253 3/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
GABRA5 P31644 1/20 0.44
POLB P06746 1/20 0.43
RAB9A P51151 5/20 0.42
LMNA P02545 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
HTT P42858 1/20 0.42
CYP1A2 P05177 1/20 0.40
NPC1 O15118 5/20 0.40
ALDH1A1 P00352 1/20 0.39
PKM P14618 1/20 0.39

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
SCHEMBL743379 0.85 MAPT (0.53) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL17672793 0.83 HSPB1 (0.51) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL3333575 0.81 MAPT (0.58) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL5004367 0.81 KMT2A (0.51) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL29481726 0.80 GABRA5 (0.44) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL16973106 0.80 GABRA5 (0.44) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL5004370 0.80 HSPB1 (0.49) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL55612 0.80 HSPB1 (0.51) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL29024512 0.80 HSPB1 (0.51) KMT2AMEN1PABPC1HSPB1CYP2C19
SCHEMBL30431925 0.80 HSPB1 (0.51) KMT2AMEN1PABPC1HSPB1CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2018-03-08 US disclosed
US-20150158901-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME BioVersys AG (CH) 2015-06-11 US disclosed
US-8841263-B2 Macrocyclic compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2014-09-23 US disclosed
US-8841263-B2 Macrocyclic compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2014-09-23 US disclosed
US-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME SILICON VALLEY BANK 2012-10-04 US disclosed
US-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME SILICON VALLEY BANK 2012-10-04 US disclosed
US-8202843-B2 Macrocyclic compounds and methods of making and using the same RIB-X PHARMACEUTICALS, INC. (US) 2012-06-19 US disclosed
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2008-02-21 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 (4 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-20150158901-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME CCNO, PTGDR, CCNE1 KMT2A 4556/4885MEN1 428/4885PABPC1 4461/4885
US-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME CCNO, PTGDR, CCNE1 KMT2A 4556/4885MEN1 428/4885PABPC1 4461/4885
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same VIP, PROKR1, PGC KMT2A 4703/4885MEN1 874/4885PABPC1 2351/4885
US-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same CCNO, PTGDR, CCNE1 KMT2A 4556/4885MEN1 428/4885PABPC1 4461/4885

“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.