SCHEMBL4033460

SCHEMBL4033460

CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1Br

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR3C2 P08235 1/20 0.43
MAPT P10636 4/20 0.42
ALDH1A1 P00352 3/20 0.42
LMNA P02545 1/20 0.42
TDP1 Q9NUW8 2/20 0.42
CYP3A4 P08684 1/20 0.42
ALOX15 P16050 1/20 0.42
NR1H4 Q96RI1 1/20 0.42
NPC1 O15118 3/20 0.41
RAB9A P51151 3/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
ALOX5 P09917 1/20 0.41
GAA P10253 2/20 0.41
ADRB2 P07550 2/20 0.41
ADRB1 P08588 2/20 0.41
ADRB3 P13945 2/20 0.41
KMT2A Q03164 3/20 0.41
MEN1 O00255 2/20 0.41
GABRA1 P14867 1/20 0.40
GABRG2 P18507 1/20 0.40

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
SCHEMBL25410674 0.88 NR3C2 (0.43) NR3C2MAPTALDH1A1LMNATDP1
SCHEMBL16423530 0.84 ALDH1A1 (0.51) NR3C2MAPTALDH1A1LMNATDP1
SCHEMBL2721981 0.83 ALDH1A1 (0.49) MAPTALDH1A1LMNATDP1CYP3A4
SCHEMBL751610 0.82 NR1H4 (0.59) MAPTALDH1A1TDP1NR1H4NPC1
SCHEMBL3758268 0.82 ALDH1A1 (0.44) NR3C2MAPTALDH1A1LMNATDP1
SCHEMBL31560140 0.82 ALDH1A1 (0.44) NR3C2MAPTALDH1A1LMNATDP1
SCHEMBL27615398 0.81 CES2 (0.39) MAPTALDH1A1LMNATDP1CYP3A4
SCHEMBL31560113 0.81 HTT (0.53) NR3C2MAPTALDH1A1TDP1SMN1; SMN2
SCHEMBL1100320 0.81 HTT (0.53) NR3C2MAPTALDH1A1TDP1SMN1; SMN2
SCHEMBL27615400 0.81 NR1H4 (0.39) MAPTALDH1A1TDP1CYP3A4ALOX15

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-9187453-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-11-17 US disclosed
US-20150094296-A1 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-04-02 US disclosed
EP-2832734-A1 HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2015-02-04 EP disclosed
EP-1444210-B1 QUNAZOLINE DERIVATIVES AS ANTITUMOR AGENTS ASTRAZENECA AB (SE) 2009-02-18 EP disclosed
US-20070082921-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB 2007-04-12 US disclosed
US-20050043336-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB (SE) 2005-02-24 US disclosed
EP-1444210-A1 QUNAZOLINE DERIVATIVES AS ANTITUMOR AGENTS AstraZeneca AB (SE) 2004-08-11 EP disclosed
WO-2003040108-A1 QUINAZOLINE DERIVATIVES AS ANTITUMOR AGENTS ASTRAZENECA AB (SE) 2003-05-15 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 (3 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-20150094296-A1 HETEROCYCLIC COMPOUND TYK2, SSB, UACA NR3C2 610/4885MAPT 277/4885ALDH1A1 4734/4885
US-20050043336-A1 Quinazoline derivatives as antitumor agents ERBB2, ERBB3, ABL1 NR3C2 3510/4885MAPT 4300/4885ALDH1A1 3334/4885
US-20070082921-A1 Quinazoline derivatives as antitumor agents ERBB2, EGFR, ERBB4 NR3C2 3151/4885MAPT 4124/4885ALDH1A1 4094/4885

“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.