SCHEMBL363493

SCHEMBL363493

CCCOc1ccc(Cl)cc1[N+](=O)[O-]

nearest known ligand 0.64

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
S1PR4 O95977 3/20 0.64
MAPT P10636 6/20 0.53
LMNA P02545 5/20 0.53
NPC1 O15118 5/20 0.53
RAB9A P51151 4/20 0.53
SMN1; SMN2 Q16637 4/20 0.53
RECQL P46063 2/20 0.53
KDM4E B2RXH2 1/20 0.52
PDE7A Q13946 1/20 0.51
ALDH1A1 P00352 3/20 0.49
KMT2A Q03164 1/20 0.49
HTR2C P28335 2/20 0.49
HTR2B P41595 2/20 0.49
HPGD P15428 2/20 0.48
TP53 P04637 1/20 0.47
MAPK1 P28482 1/20 0.47

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 SCHEMBL515006 0.97 S1PR4 (0.61) S1PR4MAPTLMNANPC1RAB9A
SCHEMBL29684617 0.86 S1PR4 (0.67) S1PR4MAPTLMNANPC1RAB9A
SCHEMBL19174959 0.86 S1PR4 (0.67) S1PR4MAPTLMNANPC1RAB9A
SCHEMBL358318 0.85 S1PR4 (0.61) S1PR4MAPTLMNANPC1RAB9A
SCHEMBL7957556 0.84 S1PR4 (0.60) S1PR4MAPTLMNANPC1RAB9A
SCHEMBL15005868 0.84 KDM4E (0.64) S1PR4MAPTLMNANPC1RAB9A
SCHEMBL2798909 0.83 S1PR4 (0.59) S1PR4MAPTLMNANPC1RAB9A
SCHEMBL357386 0.83 S1PR4 (0.59) S1PR4MAPTLMNANPC1RAB9A
SCHEMBL8973132 0.83 CYP19A1 (0.57) MAPTLMNANPC1RAB9ASMN1; SMN2
SCHEMBL2429316 0.83 ALDH1A1 (0.66) S1PR4MAPTLMNAKDM4EALDH1A1

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-2593457-A1 PYRAZOLO [1, 5A]PYRIMIDINE AND THIENO [3, 2B]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F.HOFFMANN-LA ROCHE AG (CH) 2013-05-22 EP disclosed
WO-2012007375-A1 PYRAZOLO [1, 5A] PYRIMIDINE AND THIENO [3, 2B] PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2012-01-19 WO disclosed
EP-0362729-A1 Process for producing water insoluble azo dyes on the fibre HOECHST AKTIENGESELLSCHAFT (DE) 1990-04-11 EP disclosed