SCHEMBL4978561

SCHEMBL4978561

O=C(OCc1ccccc1)ON1CCN(c2ccc([N+](=O)[O-])cc2)CC1

nearest known ligand 0.59

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.59
KMT2A Q03164 1/20 0.59
MAPT P10636 9/20 0.58
ALDH1A1 P00352 7/20 0.58
SMN1; SMN2 Q16637 2/20 0.58
L3MBTL1 Q9Y468 1/20 0.58
CYP2C19 P33261 2/20 0.55
HTT P42858 1/20 0.55
NPSR1 Q6W5P4 1/20 0.55
POLB P06746 2/20 0.53
LMNA P02545 1/20 0.52
HTR1A P08908 1/20 0.51
CRHBP P24387 1/20 0.49
CRHR2 Q13324 1/20 0.49
TP53 P04637 1/20 0.49
GAA P10253 1/20 0.49
MCHR1 Q99705 1/20 0.48
CYP2C9 P11712 1/20 0.48

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
SCHEMBL893952 0.83 ALDH1A1 (0.71) MEN1KMT2AMAPTALDH1A1SMN1; SMN2
SCHEMBL4971907 0.83 GRM5 (0.46) MEN1KMT2AMAPTALDH1A1SMN1; SMN2
SCHEMBL14864068 0.82 MEN1 (0.67) MEN1KMT2AMAPTALDH1A1SMN1; SMN2
SCHEMBL5726280 0.79 MAPT (0.71) MEN1KMT2AMAPTALDH1A1SMN1; SMN2
SCHEMBL6645015 0.78 RAB9A (0.61) MEN1KMT2AMAPTALDH1A1CYP2C19
SCHEMBL13100984 0.78 KMT2A (0.55) MEN1KMT2AMAPTALDH1A1SMN1; SMN2
SCHEMBL23783354 0.77 MAPT (0.55) MEN1KMT2AMAPTALDH1A1SMN1; SMN2
SCHEMBL13101500 0.76 MAPT (0.62) MEN1KMT2AMAPTALDH1A1SMN1; SMN2
SCHEMBL7771702 0.76 MAPT (0.62) MAPTALDH1A1SMN1; SMN2HTTPOLB
SCHEMBL12952781 0.75 SIRT6 (0.71) MEN1KMT2AMAPTALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1989198-B1 2,4-DIAMINOPYRIMIDINE DERIVATIVES FOR THE TREATMENT AND/OR PREVENTION OF CANCER, INFECTIONS, INFLAMMATORY AND AUTOIMMUNE DISORDERS BOEHRINGER INGELHEIM INT (DE) 2013-10-09 EP disclosed
EP-1989198-A1 2,4-DIAMINOPYRIMIDINE DERIVATIVES FOR THE TREATMENT AND/OR PREVENTION OF CANCER, INFECTIONS, INFLAMMATORY AND AUTOIMMUNE DISORDERS Boehringer Ingelheim International GmbH (DE) 2008-11-12 EP disclosed
WO-2007096351-A1 2,4-DIAMINOPYRIMIDINE DERIVATIVES FOR THE TREATMENT AND/OR PREVENTION OF CANCER, INFECTIONS, INFLAMMATORY AND AUTOIMMUNE DISORDERS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-30 WO disclosed