SCHEMBL11580438

SCHEMBL11580438

O=C(O)Cc1cc([N+](=O)[O-])ccc1Oc1ccc(F)cc1

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 5/20 0.61
CYP1A2 P05177 1/20 0.51
MEN1 O00255 4/20 0.45
KMT2A Q03164 4/20 0.45
ALDH1A1 P00352 2/20 0.45
MAPT P10636 1/20 0.45
CRHBP P24387 2/20 0.44
CRHR2 Q13324 2/20 0.44
PDE7A Q13946 1/20 0.44
GAA P10253 1/20 0.44
PKM P14618 1/20 0.44
TDP2 O95551 1/20 0.43
HSD17B10 Q99714 1/20 0.43
PYGL P06737 1/20 0.42

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
SCHEMBL4687954 0.92 CYP1A2 (0.56) HSPB1CYP1A2MEN1KMT2AALDH1A1
SCHEMBL4236690 0.92 CYP1A2 (0.56) HSPB1CYP1A2MEN1KMT2AALDH1A1
SCHEMBL11577456 0.91 HSPB1 (0.60) HSPB1CYP1A2MEN1KMT2AALDH1A1
SCHEMBL23292646 0.83 HSPB1 (0.66) HSPB1MEN1KMT2AALDH1A1MAPT
SCHEMBL30965500 0.83 HSPB1 (0.66) HSPB1MEN1KMT2AALDH1A1MAPT
SCHEMBL4430952 0.80 HSPB1 (0.66) HSPB1MEN1KMT2AALDH1A1MAPT
SCHEMBL21177892 0.79 HSPB1 (0.77) HSPB1CYP1A2MEN1KMT2AALDH1A1
SCHEMBL11576661 0.79 HSD17B10 (0.50) HSD17B10
SCHEMBL17820647 0.79 TBXA2R (0.53) HSPB1CYP1A2MEN1KMT2AMAPT
SCHEMBL17820646 0.79 TBXA2R (0.53) HSPB1CYP1A2MEN1KMT2AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4118572-A CNS DEPRESSANTS, NEUROLEPTIC AGENTS, SCHIZOPHRENIA, TRANQUILIZERS HOFFMANN-LA ROCHE INC. (US) 1978-10-03 US disclosed
US-4105664-A Dibenz[b,f]oxepin derivatives HOFFMANN-LA ROCHE INC. (US) 1978-08-08 US disclosed
US-4100173-A DEPRESSANTS, SCHIZOPHRENIA, TRANQUILIZERS HOFFMANN-LA ROCHE INC. (US) 1978-07-11 US disclosed
US-4091023-A ANTISCHIZOPHRENIA AGENTS, TRANQUILIZERS HOFFMANN-LA ROCHE INC. (US) 1978-05-23 US disclosed
US-4032525-A CNS DEPRESSANTS, NEUROLEPTICS HOFFMANN-LA ROCHE INC. (US) 1977-06-28 US disclosed