SCHEMBL3575705

SCHEMBL3575705

O=C(c1ccc([N+](=O)[O-])cc1)c1ccc(Br)c([N+](=O)[O-])c1

nearest known ligand 0.68

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.58
MAPT P10636 2/20 0.58
TDP1 Q9NUW8 2/20 0.58
SRD5A2 P31213 2/20 0.57
LMNA P02545 1/20 0.56
GAA P10253 1/20 0.56
VCAM1 P19320 2/20 0.54
L3MBTL1 Q9Y468 1/20 0.54
MAPK1 P28482 2/20 0.53
POLB P06746 2/20 0.53
CA1 P00915 2/20 0.51
CA2 P00918 2/20 0.51
CA12 O43570 1/20 0.51
CA9 Q16790 1/20 0.51
CA14 Q9ULX7 1/20 0.51
KDM4E B2RXH2 1/20 0.50
CES1 P23141 1/20 0.50
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47

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
SCHEMBL8625493 0.93 VCAM1 (0.61) ALDH1A1MAPTTDP1SRD5A2LMNA
SCHEMBL10948000 0.92 VCAM1 (0.62) ALDH1A1MAPTTDP1LMNAGAA
SCHEMBL11466888 0.87 VCAM1 (0.68) ALDH1A1MAPTTDP1LMNAVCAM1
SCHEMBL3572303 0.86 CES2 (0.57) ALDH1A1TDP1VCAM1MAPK1POLB
SCHEMBL10954224 0.86 ALDH1A1 (0.47) ALDH1A1MAPTTDP1LMNAGAA
SCHEMBL8622602 0.85 VCAM1 (0.56) ALDH1A1MAPTTDP1LMNAGAA
Methyl Alcohol SCHEMBL27754511 0.84 VCAM1 (0.64) ALDH1A1MAPTLMNAGAAVCAM1
Carbamic Acid SCHEMBL28096989 0.83 MAPK1 (0.62) ALDH1A1MAPTTDP1LMNAVCAM1
SCHEMBL10953459 0.83 VCAM1 (0.81) ALDH1A1MAPTLMNAGAAVCAM1
SCHEMBL10955626 0.82 ALDH1A1 (0.49) ALDH1A1MAPTTDP1LMNAGAA

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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8455529-B2 Kinase inhibitors ALLERGAN, INC. (US) 2013-06-04 US disclosed
US-8455529-B2 Kinase inhibitors ALLERGAN, INC. (US) 2013-06-04 US disclosed
US-20110319460-A1 KINASE INHIBITORS ALLERGAN, INC. (US) 2011-12-29 US disclosed
US-20110319460-A1 KINASE INHIBITORS ALLERGAN, INC. (US) 2011-12-29 US disclosed
US-8034957-B2 Kinase inhibitors ALLERGAN, INC. (US) 2011-10-11 US disclosed
US-8034957-B2 Kinase inhibitors ALLERGAN, INC. (US) 2011-10-11 US disclosed
US-7749530-B2 Kinase inhibitors ALLERGAN, INC. (US) 2010-07-06 US disclosed
US-7749530-B2 Kinase inhibitors ALLERGAN, INC. (US) 2010-07-06 US disclosed
US-7749530-B2 Kinase inhibitors ALLERGAN, INC. (US) 2010-07-06 US disclosed
US-20100168199-A1 Kinase Inhibitors ALLENGAN, INC. (US) 2010-07-01 US disclosed
US-20070032478-A1 Kinase Inhibitors ALLERGAN, INC. 2007-02-08 US disclosed
US-20070032478-A1 Kinase Inhibitors ALLERGAN, INC. 2007-02-08 US disclosed
US-20070032478-A1 Kinase Inhibitors ALLERGAN, INC. 2007-02-08 US disclosed
WO-2007008895-A1 KINASE INHIBITORS ALLERGAN, INC. (US) 2007-01-18 WO disclosed
WO-2007008895-A1 KINASE INHIBITORS ALLERGAN, INC. (US) 2007-01-18 WO disclosed
US-5710334-A PENDANT ETHER GROUPS, POLYIMIDES WITH IMPROVED SOLUBILITY, MELT FLOW STABILITY, PROCESSABILITY MITSUI TOATSU CHEMICALS, INC. (JP) 1998-01-20 US disclosed
EP-0572196-B1 Polyimide, and preparation process of same MITSUI TOATSU CHEMICALS (JP) 1997-08-06 EP disclosed
US-5480965-A BASED ON A NOVEL DIAMINO COMPOUND DERIVED FROM BENZOPHENONE STRUCTURE; FIBER REINFORCEMENT MITSUI TOATSU CHEMICALS, INC. (JP) 1996-01-02 US disclosed
EP-0572196-A1 Polyimide, and preparation process of same MITSUI TOATSU CHEMICALS, Inc. (JP) 1993-12-01 EP disclosed
US-4556738-A CATALYTICALLY REDUCING AND DEHALOGENATING A DINITROBENZOPHENONE MITSUI TOATSU CHEMICALS, INC. (JP) 1985-12-03 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 (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-20100168199-A1 Kinase Inhibitors ABL1, LCK, ERBB2 ALDH1A1 2379/4885MAPT 2433/4885TDP1 1059/4885
US-20110319460-A1 KINASE INHIBITORS ABL1, LCK, ERBB2 ALDH1A1 2379/4885MAPT 2433/4885TDP1 1059/4885
US-20070032478-A1 Kinase Inhibitors ABL1, LCK, ERBB2 ALDH1A1 2379/4885MAPT 2433/4885TDP1 1059/4885

“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.