SCHEMBL4581595

SCHEMBL4581595

CN(Br)Nc1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.43
TDP1 Q9NUW8 4/20 0.41
ALDH1A1 P00352 3/20 0.41
HSD17B10 Q99714 3/20 0.41
CTSD P07339 1/20 0.41
PTGS2 P35354 2/20 0.39
ALOX15 P16050 1/20 0.39
ALOX12 P18054 1/20 0.39
PTGS1 P23219 1/20 0.39
SLC6A2 P23975 1/20 0.39
MAPK1 P28482 1/20 0.39
HTR2B P41595 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
IDO1 P14902 2/20 0.38
LMNA P02545 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38

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
SCHEMBL54929 0.78 TSHR (0.48) TSHRTDP1ALDH1A1HSD17B10CTSD
Hydrochloric Acid SCHEMBL6004888 0.76 KCNH3 (0.47) TSHRTDP1ALDH1A1HSD17B10CTSD
Hydrochloric Acid SCHEMBL1932913 0.76 KCNH3 (0.47) TSHRTDP1ALDH1A1HSD17B10CTSD
SCHEMBL2744596 0.72 RAB9A (0.44) TSHRTDP1ALDH1A1HSD17B10CTSD
Hydrochloric Acid SCHEMBL28752455 0.72 TSHR (0.42) TSHRTDP1ALDH1A1HSD17B10CTSD
Trimethylammonium SCHEMBL27530044 0.70 TSHR (0.46) TSHRTDP1ALDH1A1HSD17B10CTSD
SCHEMBL24433091 0.70 TSHR (0.40) TSHRTDP1ALDH1A1HSD17B10CTSD
SCHEMBL27680090 0.70 TSHR (0.40) TSHRTDP1ALDH1A1HSD17B10CTSD
Hydrochloric Acid SCHEMBL28078944 0.70 RAB9A (0.42) TSHRTDP1ALDH1A1HSD17B10CTSD
Diphenylamine SCHEMBL28194964 0.69 HSD17B10 (0.75) TSHRTDP1ALDH1A1HSD17B10CTSD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1663204-B1 C-KIT MODULATORS AND METHODS OF USE EXELIXIS INC (US) 2014-05-07 EP disclosed
US-8362017-B2 N-[5-chloro-2-(methyloxy)phenyl]-2-{[3-(1H-tetrazol-1-yl)phenyl]oxy}acetamide; antiproliferative agents; protein kinase inhibitors; drug screening EXELIXIS, INC. (US) 2013-01-29 US disclosed
EP-1663204-A4 C-KIT MODULATORS AND METHODS OF USE EXELIXIS INC (US) 2008-08-13 EP disclosed
US-20080096892-A1 C-Kit Modulators And Methods Of Use EXELIXIS, INC. (US) 2008-04-24 US disclosed
EP-1663204-A2 C-KIT MODULATORS AND METHODS OF USE Exelixis, Inc. (US) 2006-06-07 EP disclosed
WO-2005020921-A2 C-KIT MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2005-03-10 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 (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-20080096892-A1 C-Kit Modulators And Methods Of Use KIT, PRKCH, PRKCB TSHR 4140/4885TDP1 1658/4885ALDH1A1 2190/4885

“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.