SCHEMBL21398693

SCHEMBL21398693

CC(C)(C)c1ccc([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.53
KMT2A Q03164 3/20 0.53
HTT P42858 3/20 0.53
SMN1; SMN2 Q16637 2/20 0.53
L3MBTL1 Q9Y468 2/20 0.53
GALR3 O60755 1/20 0.53
PDE7A Q13946 1/20 0.49
ALDH1A1 P00352 9/20 0.48
POLB P06746 1/20 0.47
TDP1 Q9NUW8 2/20 0.44
TSHR P16473 1/20 0.44
CYP1A2 P05177 1/20 0.44
CYP2C9 P11712 1/20 0.44
CYP2C19 P33261 1/20 0.44
MAPT P10636 2/20 0.43
PKM P14618 1/20 0.43
LMNA P02545 2/20 0.42
CYP3A4 P08684 1/20 0.42
HIF1A Q16665 1/20 0.42
AR P10275 3/20 0.41

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
SCHEMBL11654599 0.89 SMN1; SMN2 (0.60) MEN1KMT2AHTTSMN1; SMN2L3MBTL1
SCHEMBL1999857 0.89 PDE7A (0.54) MEN1KMT2AHTTPDE7AALDH1A1
SCHEMBL2814868 0.82 PDE7A (0.44) MEN1KMT2AHTTSMN1; SMN2L3MBTL1
SCHEMBL589254 0.80 ALDH1A1 (0.60) MEN1KMT2AHTTPDE7AALDH1A1
SCHEMBL2718360 0.80 ALDH1A1 (0.56) MEN1KMT2AHTTSMN1; SMN2L3MBTL1
SCHEMBL29618188 0.80 ALDH1A1 (0.60) MEN1KMT2AHTTPDE7AALDH1A1
SCHEMBL696354 0.80 ALDH1A1 (0.60) MEN1KMT2AHTTSMN1; SMN2PDE7A
SCHEMBL2031510 0.80 ALDH1A1 (0.52) MEN1KMT2AHTTSMN1; SMN2L3MBTL1
SCHEMBL11997404 0.80 SMN1; SMN2 (0.50) MEN1KMT2AHTTSMN1; SMN2L3MBTL1
SCHEMBL30362286 0.80 ALDH1A1 (0.60) MEN1KMT2AHTTSMN1; SMN2PDE7A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190290784-A1 LUCIFERIN DERIVATIVES FROM BICYCLIC REACTANTS AND AMINOTHIOL DERIVATIVES AND METHODS OF USE THEREOF UNIV CALIFORNIA (US) 2019-09-26 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-20190290784-A1 LUCIFERIN DERIVATIVES FROM BICYCLIC REACTANTS AND AMINOTHIOL DERIVATIVES AND METHODS OF USE THEREOF GFPT1, QPCT, GLB1 MEN1 960/4885KMT2A 4015/4885HTT 2847/4885

“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.