SCHEMBL3127065

SCHEMBL3127065

CC(C)(C)OC(=O)N1CCCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.52
MAPT P10636 2/20 0.52
LMNA P02545 1/20 0.52
MMP1 P03956 2/20 0.42
MMP9 P14780 2/20 0.42
MMP13 P45452 1/20 0.42
GPR119 Q8TDV5 4/20 0.41
PRMT5 O14744 1/20 0.41
WDR77 Q9BQA1 1/20 0.41
POLB P06746 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
STS P08842 2/20 0.40
KDM4E B2RXH2 1/20 0.40
PDE4B Q07343 1/20 0.40
MMP3 P08254 1/20 0.39
MMP7 P09237 1/20 0.39
NR1D1 P20393 1/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39

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
SCHEMBL6364180 0.94 ALDH1A1 (0.54) ALDH1A1MAPTLMNAGPR119STS
SCHEMBL3129522 0.94 ALDH1A1 (0.54) ALDH1A1MAPTLMNAGPR119STS
SCHEMBL27844213 0.92 ALDH1A1 (0.55) ALDH1A1MAPTLMNAGPR119STS
SCHEMBL17181765 0.87 CYP2D6 (0.49) ALDH1A1MAPTMMP1MMP9MMP13
SCHEMBL26091331 0.87 ALDH1A1 (0.59) ALDH1A1MAPTLMNAMMP13GPR119
SCHEMBL15472723 0.87 CYP2D6 (0.49) ALDH1A1MAPTMMP1MMP9MMP13
SCHEMBL771264 0.87 CYP2D6 (0.49) ALDH1A1MAPTMMP1MMP9MMP13
SCHEMBL31294183 0.86 ALDH1A1 (0.44) ALDH1A1MAPTPOLBSMN1; SMN2KDM4E
SCHEMBL3135590 0.85 ALDH1A1 (0.43) ALDH1A1MAPTPOLBSMN1; SMN2KDM4E
SCHEMBL595081 0.84 ALDH1A1 (0.55) ALDH1A1MAPTLMNAMMP1MMP9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8399667-B2 4-anilino quinazoline derivatives as antiproliferative agents ASTRAZENECA AB (GB) 2013-03-19 US disclosed
US-20130005727-A1 QUINAZOLINE DERIVATIVES ASTRAZENECA AB (SE) 2013-01-03 US disclosed
US-8080566-B1 Carbazole inhibitors of histamine receptors for the treatment of disease KALYPSYS, INC (US) 2011-12-20 US disclosed
EP-1487806-B1 4-ANILINO QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS ASTRAZENECA AB (SE) 2010-07-07 EP disclosed
US-20100152442-A1 4-ANILINO QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS ASTRAZENECA AB 2010-06-17 US disclosed
US-20080269487-A1 4-ANILINO QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS ASTRAZENECA AB 2008-10-30 US disclosed
US-20050215574-A1 4-anilino quinazoline derivatives as antiproliferative agents ASTRAZENECA AB (SE) 2005-09-29 US disclosed
EP-1487806-A1 4-ANILINO QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS Astrazeneca AB (SE) 2004-12-22 EP disclosed
WO-2003082831-A1 4-ANILINO QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS ASTRAZENECA AB (SE) 2003-10-09 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 (4 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-20130005727-A1 QUINAZOLINE DERIVATIVES ABL1, ERBB2, EGFR ALDH1A1 3025/4885MAPT 4101/4885LMNA 2667/4885
US-20050215574-A1 4-anilino quinazoline derivatives as antiproliferative agents ERBB2, ERBB4, EGFR ALDH1A1 2461/4885MAPT 4279/4885LMNA 2256/4885
US-20080269487-A1 4-ANILINO QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS ERBB2, ERBB4, EGFR ALDH1A1 2461/4885MAPT 4279/4885LMNA 2256/4885
US-20100152442-A1 4-ANILINO QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS ERBB2, ERBB4, EGFR ALDH1A1 2461/4885MAPT 4279/4885LMNA 2256/4885

“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.