SCHEMBL428936

SCHEMBL428936

C[n+]1ccc(C(C)(C)c2ccc([N+](=O)[O-])cc2Br)cc1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.37
TDP1 Q9NUW8 4/20 0.37
CYP3A4 P08684 4/20 0.37
GAA P10253 2/20 0.37
TSHR P16473 3/20 0.36
HIF1A Q16665 1/20 0.34
ESPL1 Q14674 1/20 0.34
HTT P42858 4/20 0.33
SMN1; SMN2 Q16637 3/20 0.33
L3MBTL1 Q9Y468 3/20 0.33
KMT2A Q03164 2/20 0.33
MAPT P10636 2/20 0.33
POLB P06746 1/20 0.33
MEN1 O00255 1/20 0.33
GALR3 O60755 1/20 0.33
MAPK1 P28482 1/20 0.33
PTPRC P08575 1/20 0.33
ALOX5 P09917 1/20 0.33
PTGS2 P35354 1/20 0.33
GLA P06280 1/20 0.33

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
Iodide SCHEMBL445314 0.99 ALDH1A1 (0.36) ALDH1A1TDP1CYP3A4GAATSHR
SCHEMBL429435 0.79 HSD17B10 (0.44) ALDH1A1KMT2AMAPTPOLBMEN1
Iodide SCHEMBL1654971 0.77 RAB9A (0.43) ALDH1A1MAPTPOLBMAPK1HSD17B10
SCHEMBL395055 0.77 SMN1; SMN2 (0.50) ALDH1A1TDP1CYP3A4GAATSHR
SCHEMBL30279254 0.77 SMN1; SMN2 (0.50) ALDH1A1TDP1CYP3A4GAATSHR
SCHEMBL2813683 0.71 ALDH1A1 (0.42) ALDH1A1TDP1CYP3A4GAATSHR
SCHEMBL445669 0.71 SMN1; SMN2 (0.45) ALDH1A1TDP1CYP3A4TSHRHIF1A
SCHEMBL2013672 0.71 GAA (0.43) ALDH1A1TDP1CYP3A4GAATSHR
SCHEMBL2814724 0.71 ALDH1A1 (0.41) ALDH1A1TDP1CYP3A4GAATSHR
SCHEMBL1684443 0.71 POLB (0.42) ALDH1A1TDP1CYP3A4GAATSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8642624-B2 Substituted alkylamine derivatives and methods of use AMGEN INC. (US) 2014-02-04 US disclosed
US-8247430-B2 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2012-08-21 US disclosed
US-8247556-B2 Method for preparing 6-substituted-7-aza-indoles AMGEN INC. (US) 2012-08-21 US disclosed
EP-1971604-B1 PYRROLO-PYRIDINE DERIVATIVES FOR THE TREATMENT OF CANCER DISEASES AMGEN INC (US) 2012-08-01 EP disclosed
US-20120065185-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AMGEN INC. (US) 2012-03-15 US disclosed
US-8058445-B2 Substituted pyridinecarboxamides for the treatment of cancer AMGEN INC. (US) 2011-11-15 US disclosed
US-7687643-B2 Process for preparing 3,3-dimethylindolines AMGEN INC. (US) 2010-03-30 US disclosed
US-20090143355-A1 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2009-06-04 US disclosed
US-7514564-B2 Substituted amine derivatives and methods of use AMGEN INC. (US) 2009-04-07 US disclosed
US-7507748-B2 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2009-03-24 US disclosed
EP-1562933-B1 SUBSTITUTED AMINE DERIVATIVES AND METHODS OF USE IN THE TREATMENT OF ANGIOGENESIS RELATED DISORDERS AMGEN INC (US) 2008-03-19 EP disclosed
US-7307088-B2 Substituted anthranilic amide derivatives and methods of use AMGEN INC. (US) 2007-12-11 US disclosed
US-20070185171-A1 Compounds and methods of use AMGEN INC. 2007-08-09 US disclosed
EP-1798230-A1 Substituted alkylamine derivatives and methods of use Amgen Inc. (US) 2007-06-20 EP disclosed
CN-1538836-A Substituted amine derivatives and method of use ������������� 2004-10-20 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 (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-20070185171-A1 Compounds and methods of use VHL, PGF, PTGIS ALDH1A1 326/4885TDP1 1526/4885CYP3A4 274/4885
US-20120065185-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AADAC, NAT1, PIGO ALDH1A1 327/4885TDP1 843/4885CYP3A4 237/4885
US-20090143355-A1 Substituted aryl-amine derivatives and methods of use FLT1, FLT4, NAT1 ALDH1A1 104/4885TDP1 1360/4885CYP3A4 182/4885

“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.