SCHEMBL4774736

SCHEMBL4774736

CC(O)C(Oc1ccc([N+](=O)[O-])cc1)N(C)C

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 4/20 0.50
MEN1 O00255 3/20 0.48
KMT2A Q03164 3/20 0.48
MAPT P10636 3/20 0.48
NPC1 O15118 1/20 0.48
HTT P42858 1/20 0.48
RAB9A P51151 1/20 0.48
LMNA P02545 1/20 0.46
HTR2A P28223 1/20 0.45
ALDH1A1 P00352 3/20 0.44
SMN1; SMN2 Q16637 1/20 0.43
CA1 P00915 2/20 0.42
CA2 P00918 2/20 0.42
CES2 O00748 1/20 0.42
CES1 P23141 1/20 0.42
CA12 O43570 1/20 0.41
CA3 P07451 1/20 0.41
CA4 P22748 1/20 0.41
CA6 P23280 1/20 0.41
CA5A P35218 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
SCHEMBL3612322 0.84 GAA (0.49) GAAMEN1KMT2AMAPTNPC1
SCHEMBL28294553 0.80 MEN1 (0.56) GAAMEN1KMT2AMAPTNPC1
SCHEMBL4498261 0.80 GAA (0.51) GAAMEN1KMT2AMAPTNPC1
SCHEMBL9386790 0.80 MEN1 (0.55) GAAMEN1KMT2AMAPTNPC1
Ammonia Solution, Strong SCHEMBL28128418 0.78 MEN1 (0.54) GAAMEN1KMT2AMAPTNPC1
SCHEMBL31144660 0.76 CA1 (0.53) GAAMEN1KMT2AMAPTNPC1
SCHEMBL4778707 0.76 KMT2A (0.67) GAAMEN1KMT2AMAPTNPC1
SCHEMBL9320810 0.76 MEN1 (0.54) GAAMEN1KMT2AMAPTNPC1
SCHEMBL6223043 0.75 LDHA (0.43) MEN1KMT2AMAPTRAB9ALMNA
SCHEMBL11282600 0.74 MEN1 (0.50) GAAMEN1KMT2AMAPTNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1423388-B1 2-ARYLAMINO-PYRIMIDINES FOR THE TREATMENT OF GSK3-RELATED DISORDERS ASTRAZENECA AB (SE) 2008-12-03 EP disclosed
CN-100415744-C 2-arylamino-pyrimidines for the treatment of GSK3-related disorders ASTRAZENECA AB (SE) 2008-09-03 CN disclosed
US-7176212-B2 2,4-diamino pyrimidine compounds having anti-cell proliferative activity ASTRAZENECA AB (SE) 2007-02-13 US disclosed
EP-1107957-B1 PYRIMIDINE COMPOUNDS ASTRAZENECA AB (SE) 2006-10-18 EP disclosed
CN-1823064-A 2-arylamino-pyrimidines for the treatment of GSK 3-related disorders ASTRAZENECA AB (SE) 2006-08-23 CN disclosed
EP-1107958-B1 PYRIMIDINE COMPOUNDS ASTRAZENECA AB (SE) 2006-08-16 EP disclosed
US-7078410-B2 2-arylamino-pyrimidines for the treatment of GSK3-related disorders ASTRAZENECA AB (SE) 2006-07-18 US disclosed
US-20050090493-A1 2,4-Diamino pyrimidine compounds having anti-cell proliferative activity ASTRAZENECA AB 2005-04-28 US disclosed
US-6855719-B1 Imidazo[1,2-A]pyridine and pyrazolo[2,3-A]pyridine derivatives ASTRAZENECA AB (SE) 2005-02-15 US disclosed
CN-1174981-C Imidazo [1, 2-A ] pyridine and pyrazolo [2, 3-A ] pyridine derivatives 2004-11-10 CN disclosed
US-20040106574-A1 2-Arylamino-pyrimidines for the treatment of gsk3-related disorders ASTRAZENECA AB (SE) 2004-06-03 US disclosed
US-6670368-B1 Anti-cell-proliferation (such as anti-cancer); inhibitors ofcell cycle kinases, particularly CDK2, CDK4, and CDK6; 4-(4-(2- hydroxy-3- (N,N-dimethylamino)propoxy)anilino)-2-(2,5-dimethylphenoxy) pyrimidine; ASTRAZENECA AB (SE) 2003-12-30 US disclosed
US-6632820-B1 Anticancer agents ASTRAZENECA AB (SE) 2003-10-14 US disclosed
EP-1214318-B1 IMIDAZO[1,2-A]PYRIDINE AND PYRAZOLO[2,3-A]PYRIDINE DERIVATIVES ASTRAZENECA AB (SE) 2003-10-08 EP disclosed
CN-1370163-A Imidazo [1,2-A] pyridine and pyrazolo [2,3-a] pyridine derivatives ASTRAZENECA AB (SE) 2002-09-18 CN disclosed
EP-1107958-A1 PYRIMIDINE COMPOUNDS AstraZeneca AB (SE) 2001-06-20 EP disclosed
EP-1107957-A1 PYRIMIDINE COMPOUNDS AstraZeneca AB (SE) 2001-06-20 EP disclosed
WO-2000012486-A1 PYRIMIDINE COMPOUNDS ASTRAZENECA AB (SE) 2000-03-09 WO disclosed
WO-2000012485-A1 PYRIMIDINE COMPOUNDS ASTRAZENECA AB (SE) 2000-03-09 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 (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-20050090493-A1 2,4-Diamino pyrimidine compounds having anti-cell proliferative activity H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, H1-3, H1-0 GAA 2340/4885MEN1 1601/4885KMT2A 1345/4885
US-20040106574-A1 2-Arylamino-pyrimidines for the treatment of gsk3-related disorders GSK3A, GSK3B, CKS2 GAA 1316/4885MEN1 3655/4885KMT2A 256/4885

“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.