SCHEMBL5778419

SCHEMBL5778419

COc1cc(N)c(C#N)c(C2CC2)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPKAPK2 P49137 3/20 0.40
ALDH1A1 P00352 5/20 0.39
KDM4E B2RXH2 4/20 0.39
HPGD P15428 4/20 0.39
TSHR P16473 2/20 0.39
HSD17B10 Q99714 1/20 0.39
IKBKB O14920 1/20 0.38
ADORA1 P30542 3/20 0.37
ADORA2A P29274 2/20 0.37
ADORA2B P29275 2/20 0.37
ABCC8 Q09428 1/20 0.35
KCNJ11 Q14654 1/20 0.35
MAPT P10636 3/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
MAPK8 P45983 1/20 0.34
MAPK9 P45984 1/20 0.34
POLB P06746 1/20 0.33
MAPK1 P28482 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 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
SCHEMBL5774696 0.94 IKBKB (0.41) MAPKAPK2ALDH1A1KDM4EHPGDTSHR
SCHEMBL5776551 0.92 IKBKB (0.40) MAPKAPK2ALDH1A1KDM4EHPGDTSHR
SCHEMBL5772540 0.90 MAPKAPK2 (0.39) MAPKAPK2ALDH1A1KDM4EHPGDTSHR
SCHEMBL5775046 0.81 TRPV4 (0.35) ALDH1A1KDM4EHPGDTSHRHSD17B10
SCHEMBL5776006 0.79 CFTR (0.40) MAPKAPK2ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL5773407 0.75 IKBKB (0.36) ALDH1A1TSHRIKBKBPOLBMAPK1
SCHEMBL15647191 0.74 ALDH1A1 (0.46) MAPKAPK2ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL5776290 0.74 PTGDR2 (0.39) ALDH1A1TSHRIKBKBMEN1KMT2A
SCHEMBL6948732 0.73 ALDH1A1 (0.36) MAPKAPK2ALDH1A1KDM4EHPGDTSHR
SCHEMBL1913634 0.73 ALDH1A1 (0.49) ALDH1A1KDM4EHPGDADORA1ADORA2A

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
EP-1483257-B1 QUINAZOLINE COMPOUNDS USEFUL IN THERAPY PFIZER LTD (GB) 2006-09-13 EP disclosed
US-6936619-B2 Cardiovascular disorders; antilipemic agents; sexual disorders PFIZER, INC. (US) 2005-08-30 US disclosed
EP-1542677-A1 COMBINATIONS OF ATORVASTATIN AND a1, ADRENERGIC RECEPTOR ANTA GONISTS Pfizer Limited (GB) 2005-06-22 EP disclosed
EP-1483257-A1 QUINAZOLINE COMPOUNDS USEFUL IN THERAPY Pfizer Limited (GB) 2004-12-08 EP disclosed
US-20040132728-A1 Combinations of atorvastatin and alpha1adrenergic receptor antagonists PFIZER INC 2004-07-08 US disclosed
WO-2004026300-A1 COMBINATIONS OF ATORVASTATIN AND α1, ADRENERGIC RECEPTOR ANTAGONISTS PFIZER LIMITED (GB) 2004-04-01 WO disclosed
US-20040029859-A1 Compounds useful in therapy PFIZER INC. 2004-02-12 US disclosed
WO-2003076427-A1 QUINAZOLINE COMPOUNDS USEFUL IN THERAPY PFIZER LIMITED (GB) 2003-09-18 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 (2 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-20040029859-A1 Compounds useful in therapy ADRA1D, HSD3B1, PTGER1 MAPKAPK2 4313/4885ALDH1A1 1113/4885KDM4E 2413/4885
US-20040132728-A1 Combinations of atorvastatin and alpha1adrenergic receptor antagonists ADRA1A, ADRA1D, ADRB1 MAPKAPK2 2600/4885ALDH1A1 504/4885KDM4E 4766/4885

“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.