SCHEMBL668003

SCHEMBL668003

CCN(C(=N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c2)cc1)C(=O)O

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPRC P08575 1/20 0.46
PTPN1 P18031 1/20 0.46
F2 P00734 2/20 0.44
MRGPRX4 Q96LA9 4/20 0.44
NR4A2 P43354 3/20 0.44
SMN1; SMN2 Q16637 3/20 0.44
MAOB P27338 3/20 0.44
TP53 P04637 2/20 0.44
PKM P14618 2/20 0.44
NFKB1 P19838 2/20 0.44
NFKB2 Q00653 2/20 0.44
RELA Q04206 2/20 0.44
RAB9A P51151 3/20 0.43
NPC1 O15118 2/20 0.43
LMNA P02545 1/20 0.43
RXRA P19793 2/20 0.42
RXRB P28702 2/20 0.42
LTB4R Q15722 1/20 0.42
LTB4R2 Q9NPC1 1/20 0.42
RXRG P48443 1/20 0.41

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
Hydrochloric Acid SCHEMBL7631983 0.99 F2 (0.46) PTPRCPTPN1F2MRGPRX4NR4A2
SCHEMBL4314299 0.80 PTPRC (0.49) PTPRCPTPN1F2MRGPRX4NR4A2
Hydrochloric Acid SCHEMBL6334189 0.79 F2 (0.48) PTPRCPTPN1F2MRGPRX4NR4A2
SCHEMBL31506335 0.79 F2 (0.72) F2
SCHEMBL4999957 0.79 F2 (0.72) F2
Hydrochloric Acid SCHEMBL6557386 0.78 F2 (0.73) F2
SCHEMBL5200582 0.77 PTPRC (0.46) PTPRCPTPN1F2MRGPRX4NR4A2
Amelubant SCHEMBL1891670 0.77 GRM5 (0.45) PTPRCPTPN1F2MRGPRX4NR4A2
Amelubant SCHEMBL29359085 0.77 GRM5 (0.45) PTPRCPTPN1F2MRGPRX4NR4A2
SCHEMBL668004 0.76 PKM (0.44) PTPRCPTPN1MRGPRX4SMN1; SMN2MAOB

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
US-9309228-B2 Fumaric acid salt of 9-[4-(3-chloro-2-fluoro-phenylamino)-7-methoxy-quinazolin-6-yloxy]-1,4-diaza-spiro[5.5]undecan-5-one, its use as a medicament and the preparation thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2016-04-12 US disclosed
US-20140371226-A1 9-[4-(3-CHLORO-2-FLUORO-PHENYLAMINO)-7-METHOXY-QUINAZOLINE-6-YLOXY]-1,4-DIAZA-SPIRO[5.5]UNDECANE-5-ONE DIMALEATE, USE THEREOF AS A MEDICAMENT AND METHOD FOR THE PRODUCTION THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-12-18 US disclosed
US-8853225-B2 9-[4-(3-chloro-2-fluoro-phenylamino)-7-methoxy-quinazoline-6-yloxy]-1,4-diaza-spiro[5.5] undecane-5-one dimaleate, use thereof as a medicament and method for the production thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-10-07 US disclosed
US-20140024628-A1 FUMARIC ACID SALT OF 9-[4-(3-CHLORO-2-FLUORO-PHENYLAMINO)-7-METHOXY-QUINAZOLIN-6-YLOXY]-1,4-DIAZA-SPIRO[5.5]UNDECAN-5-ONE, ITS USE AS A MEDICAMENT AND THE PREPARATION THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-23 US disclosed
US-20130030003-A1 9-[4-(3-CHLORO-2-FLUORO-PHENYLAMINO)-7-METHOXY-QUINAZOLINE-6-YLOXY]-1,4-DIAZA-SPIRO[5.5]UNDECANE-5-ONE DIMALEATE, USE THEREOF AS A MEDICAMENT AND METHOD FOR THE PRODUCTION THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-31 US disclosed
US-20120046284-A1 Salts and hydrates of 4-[(3-chloro-4-fluoro-phenyl)amino]-6-(cis-4--cyclohexan-1-yloxy)-7-methoxy-quinazoline, their use as a medicament and the preparation thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-23 US 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-20130030003-A1 9-[4-(3-CHLORO-2-FLUORO-PHENYLAMINO)-7-METHOXY-QUINAZOLINE-6-YLOXY]-1,4-DIAZA-SPIRO[5.5]UNDECANE-5-ONE DIMALEATE, USE THEREOF AS A MEDICAMENT AND METHOD FOR THE PRODUCTION THEREOF GRK5, KLK3, GRK3 PTPRC 1357/4885PTPN1 347/4885F2 3002/4885
US-20140371226-A1 9-[4-(3-CHLORO-2-FLUORO-PHENYLAMINO)-7-METHOXY-QUINAZOLINE-6-YLOXY]-1,4-DIAZA-SPIRO[5.5]UNDECANE-5-ONE DIMALEATE, USE THEREOF AS A MEDICAMENT AND METHOD FOR THE PRODUCTION THEREOF GRK5, KLK3, GRK3 PTPRC 1357/4885PTPN1 347/4885F2 3002/4885
US-20120046284-A1 Salts and hydrates of 4-[(3-chloro-4-fluoro-phenyl)amino]-6-(cis-4--cyclohexan-1-yloxy)-7-methoxy-quinazoline, their use as a medicament and the preparation thereof CSNK1D, CSNK1A1, CSNK1A1L PTPRC 1812/4885PTPN1 268/4885F2 1651/4885
US-20140024628-A1 FUMARIC ACID SALT OF 9-[4-(3-CHLORO-2-FLUORO-PHENYLAMINO)-7-METHOXY-QUINAZOLIN-6-YLOXY]-1,4-DIAZA-SPIRO[5.5]UNDECAN-5-ONE, ITS USE AS A MEDICAMENT AND THE PREPARATION THEREOF FGFR1, FH, PKD1 PTPRC 1430/4885PTPN1 332/4885F2 1468/4885

“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.