SCHEMBL9800931

SCHEMBL9800931

O=CCc1cc([N+](=O)[O-])ccc1CBr

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.41
ERN1 O75460 1/20 0.40
TDP1 Q9NUW8 3/20 0.40
ALDH1A1 P00352 3/20 0.40
CYP3A4 P08684 1/20 0.40
TSHR P16473 2/20 0.38
LMNA P02545 2/20 0.38
HSD17B10 Q99714 1/20 0.38
GSK3B P49841 1/20 0.38
PTPRC P08575 1/20 0.37
S100A4 P26447 1/20 0.37
KDM4E B2RXH2 2/20 0.37
MEN1 O00255 1/20 0.37
MAPT P10636 1/20 0.37
KMT2A Q03164 1/20 0.37
MCL1 Q07820 1/20 0.37
PTPN1 P18031 1/20 0.36
POLB P06746 1/20 0.36
HTT P42858 1/20 0.36

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
SCHEMBL260864 0.86 CYP1A2 (0.47) CYP1A2TDP1ALDH1A1CYP3A4TSHR
SCHEMBL29368452 0.86 CYP1A2 (0.47) CYP1A2TDP1ALDH1A1CYP3A4TSHR
SCHEMBL7755626 0.83 TDP1 (0.52) ERN1TDP1ALDH1A1CYP3A4TSHR
SCHEMBL5748776 0.81 PTPRC (0.42) CYP1A2ERN1TDP1ALDH1A1CYP3A4
SCHEMBL2236124 0.81 CYP1A2 (0.41) CYP1A2ERN1TDP1ALDH1A1CYP3A4
SCHEMBL28218218 0.81 POLB (0.52) CYP1A2TDP1ALDH1A1CYP3A4TSHR
SCHEMBL18331626 0.79 CYP1A2 (0.42) CYP1A2TDP1ALDH1A1CYP3A4TSHR
SCHEMBL10033263 0.79 CYP1A2 (0.58) CYP1A2ERN1TDP1ALDH1A1CYP3A4
SCHEMBL14894155 0.78 ALDH1A1 (0.56) CYP1A2ERN1TDP1ALDH1A1CYP3A4
SCHEMBL1640597 0.78 ALDH1A1 (0.49) CYP1A2ERN1TDP1ALDH1A1CYP3A4

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
EP-0185762-B1 CELL-DELIVERY AGENT DANA-FARBER CANCER INSTITUTE, INC. (US) 1991-03-13 EP disclosed
EP-0185762-A4 CELL-DELIVERY AGENT. DANA FARBER CANCER INST INC (US) 1986-12-01 EP disclosed
US-4625014-A Cell-delivery agent DANA-FARBER CANCER INSTITUTE, INC. (US) 1986-11-25 US disclosed
EP-0185762-A1 CELL-DELIVERY AGENT. DANA FARBER CANCER INST INC (US) 1986-07-02 EP disclosed
WO-1986000527-A1 CELL-DELIVERY AGENT DANA-FARBER CANCER INSTITUTE, INC. (US) 1986-01-30 WO disclosed