SCHEMBL11313636

SCHEMBL11313636

O=C(OC[C@H]1O[C@H](Br)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.53
NT5E P21589 1/20 0.48
PTPN1 P18031 6/20 0.48
PTPN2 P17706 3/20 0.48
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
MAPT P10636 2/20 0.43
KDM4E B2RXH2 1/20 0.43
PTPN11 Q06124 2/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
ALOX5 P09917 1/20 0.42
ATM Q13315 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
POLB P06746 2/20 0.41
F11 P03951 2/20 0.41
PTPN6 P29350 1/20 0.41
ADRB2 P07550 2/20 0.40
ADRB1 P08588 2/20 0.40
ADRB3 P13945 2/20 0.40
USP2 O75604 1/20 0.40

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
SCHEMBL11729874 1.00 ALDH1A1 (0.53) ALDH1A1NT5EPTPN1PTPN2MEN1
SCHEMBL11313631 1.00 ALDH1A1 (0.53) ALDH1A1NT5EPTPN1PTPN2MEN1
SCHEMBL7152135 0.87 NT5E (0.64) ALDH1A1NT5EPTPN1PTPN2MEN1
SCHEMBL7151020 0.87 NT5E (0.64) ALDH1A1NT5EPTPN1PTPN2MEN1
SCHEMBL11311981 0.87 PTPN1 (0.63) ALDH1A1NT5EPTPN1PTPN2MEN1
SCHEMBL11327371 0.87 ALDH1A1 (0.54) ALDH1A1NT5EPTPN1PTPN2MEN1
SCHEMBL11311986 0.87 PTPN1 (0.63) ALDH1A1NT5EPTPN1PTPN2MEN1
SCHEMBL11315054 0.87 ALDH1A1 (0.54) ALDH1A1NT5EPTPN1PTPN2MEN1
SCHEMBL11315047 0.87 ALDH1A1 (0.54) ALDH1A1NT5EPTPN1PTPN2MEN1
Bromide SCHEMBL11313647 0.86 ALDH1A1 (0.53) ALDH1A1NT5EPTPN1PTPN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4282349-A Crystalline ribofuranosyl halides and other derivatives and methods for producing same BOARD OF CONTROL OF MICHIGAN TECHNOLOGICAL UNIVERSITY (US) 1981-08-04 US claimed
US-4282349-A Crystalline ribofuranosyl halides and other derivatives and methods for producing same BOARD OF CONTROL OF MICHIGAN TECHNOLOGICAL UNIVERSITY (US) 1981-08-04 US disclosed
US-4282349-A Crystalline ribofuranosyl halides and other derivatives and methods for producing same BOARD OF CONTROL OF MICHIGAN TECHNOLOGICAL UNIVERSITY (US) 1981-08-04 US disclosed
US-4065616-A ANTIBIOTICS ZAIDAN HOJIN BISEIBUTSU KAGAKU KENKYU KAI (JA) 1977-12-27 US disclosed