SCHEMBL4031728

SCHEMBL4031728

C[Si](C)(C)C#Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1F

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 1/20 0.41
MGMT P16455 1/20 0.41
KMT2A Q03164 5/20 0.41
MEN1 O00255 4/20 0.41
MAPT P10636 3/20 0.41
CYP19A1 P11511 5/20 0.40
S1PR4 O95977 1/20 0.39
HPGD P15428 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
RXFP1 Q9HBX9 1/20 0.38
ALDH1A1 P00352 2/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
APOBEC3A P31941 1/20 0.38
HTT P42858 1/20 0.38
APOBEC3G Q9HC16 1/20 0.38
MCL1 Q07820 1/20 0.38
PTGER1 P34995 1/20 0.37

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
SCHEMBL4032108 0.88 HSPB1 (0.39) HSPB1KMT2AMEN1MAPTCYP19A1
SCHEMBL4031174 0.82 MEN1 (0.45) MGMTKMT2AMEN1MAPTCYP19A1
SCHEMBL8810435 0.77 MAPT (0.55) HSPB1MGMTKMT2AMEN1MAPT
SCHEMBL4029725 0.77 HSPB1 (0.48) HSPB1MGMTKMT2AMEN1MAPT
SCHEMBL4031192 0.76 MEN1 (0.39) KMT2AMEN1MAPTCYP19A1S1PR4
SCHEMBL4033792 0.76 AKR1C3 (0.38) KMT2AMEN1MAPTS1PR4ALDH1A1
SCHEMBL20302648 0.76 TDP1 (0.53) KMT2AMEN1MAPTCYP19A1HPGD
SCHEMBL30166675 0.76 TDP1 (0.53) KMT2AMEN1MAPTCYP19A1HPGD
SCHEMBL643730 0.76 ALDH1A1 (0.49) KMT2AMEN1MAPTS1PR4SMN1; SMN2
SCHEMBL2701819 0.71 MEN1 (0.43) MGMTKMT2AMEN1MAPTCYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1444210-B1 QUNAZOLINE DERIVATIVES AS ANTITUMOR AGENTS ASTRAZENECA AB (SE) 2009-02-18 EP disclosed
EP-1444211-B1 QUINAZOLINE DERIVATIVES AS ANTITUMOR AGENTS ASTRAZENECA AB (SE) 2009-01-21 EP disclosed
US-20070088044-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB 2007-04-19 US disclosed
US-20070082921-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB 2007-04-12 US disclosed
US-20050271608-A1 Skin whitening compositions based on hydroxyaryl alkyl ketones and their isosteric derivatives GUPTA SHYAM K 2005-12-08 US disclosed
US-20050054662-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB (SE) 2005-03-10 US disclosed
US-20050043336-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB (SE) 2005-02-24 US disclosed
EP-1444210-A1 QUNAZOLINE DERIVATIVES AS ANTITUMOR AGENTS AstraZeneca AB (SE) 2004-08-11 EP disclosed
EP-1444211-A2 QUINAZOLINE DERIVATIVES AS ANTITUMOR AGENTS AstraZeneca AB (SE) 2004-08-11 EP disclosed
WO-2003040109-A2 QUINAZOLINE DERIVATIVES AS ANTITUMOR AGENTS ASTRAZENECA AB (SE) 2003-05-15 WO disclosed
WO-2003040108-A1 QUINAZOLINE DERIVATIVES AS ANTITUMOR AGENTS ASTRAZENECA AB (SE) 2003-05-15 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-20050054662-A1 Quinazoline derivatives as antitumor agents ERBB2, ERBB3, ABL1 HSPB1 3772/4885MGMT 1687/4885KMT2A 1693/4885
US-20070088044-A1 Quinazoline derivatives as antitumor agents ERBB2, EGFR, ERBB4 HSPB1 3789/4885MGMT 991/4885KMT2A 1786/4885
US-20050043336-A1 Quinazoline derivatives as antitumor agents ERBB2, ERBB3, ABL1 HSPB1 3772/4885MGMT 1687/4885KMT2A 1693/4885
US-20070082921-A1 Quinazoline derivatives as antitumor agents ERBB2, EGFR, ERBB4 HSPB1 3789/4885MGMT 991/4885KMT2A 1786/4885

“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.