SCHEMBL8716892

SCHEMBL8716892

O=C(OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.63

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 3/20 0.61
NPC1 O15118 1/20 0.58
TDP1 Q9NUW8 1/20 0.55
IDO1 P14902 2/20 0.54
CYP1A2 P05177 1/20 0.54
CYP2C19 P33261 1/20 0.54
ATM Q13315 1/20 0.53
AKR1C3 P42330 1/20 0.53
CRHBP P24387 1/20 0.53
CRHR2 Q13324 1/20 0.53
ALDH1A1 P00352 2/20 0.52
MEN1 O00255 1/20 0.51
KMT2A Q03164 1/20 0.51
MAPT P10636 1/20 0.51

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
SCHEMBL7642680 0.91 RAB9A (0.56) RAB9ANPC1TDP1IDO1CYP1A2
SCHEMBL6151831 0.90 RAB9A (0.61) RAB9ANPC1TDP1IDO1CYP1A2
SCHEMBL6645015 0.90 RAB9A (0.61) RAB9ANPC1TDP1IDO1CYP1A2
SCHEMBL7058021 0.88 ALDH1A1 (0.57) RAB9ANPC1TDP1ATMALDH1A1
SCHEMBL7058146 0.88 ALDH1A1 (0.57) RAB9ANPC1TDP1ATMALDH1A1
SCHEMBL11419632 0.88 IDO1 (0.56) RAB9AIDO1CYP1A2CYP2C19AKR1C3
SCHEMBL11061953 0.87 ALOX5 (0.62) RAB9ANPC1ALDH1A1MEN1KMT2A
SCHEMBL11099610 0.86 IDO1 (0.58) RAB9AIDO1AKR1C3ALDH1A1MAPT
SCHEMBL11688696 0.86 ALDH1A1 (0.70) RAB9ANPC1TDP1ALDH1A1MEN1
SCHEMBL6659912 0.86 ALDH1A1 (0.70) RAB9ANPC1TDP1ALDH1A1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5834486-A ANTIPROLIFERATIVE, ANTIPROTOZOA AGENTS NOVARTIS AG (CH) 1998-11-10 US disclosed
US-5149802-A Chemical intermediates for antibiotics MERCIAN CORPORATION (JP) 1992-09-22 US disclosed
US-5096899-A Nonhydrolyzing oxapenicillins BAYER AKTIENGESELLSCHAFT (DE) 1992-03-17 US disclosed
EP-0163433-B1 ANTIBACTERIAL SOLID COMPOSITION FOR ORAL ADMINISTATION Takeda Chemical Industries, Ltd. (JP) 1990-08-01 EP disclosed
US-4725678-A ANTIBIOTICS PFIZER INC. (US) 1988-02-16 US disclosed
US-4595539-A Containing acid or ester groups and sulfur PFIZER INC. (US) 1986-06-17 US disclosed
EP-0128725-A1 Preparation of penem derivatives PFIZER INC. (US) 1984-12-19 EP disclosed
EP-0008888-B1 BETA-LACTAM ANTIBACTERIAL COMPOUNDS, THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM BEECHAM GROUP PLC (GB) 1983-09-21 EP disclosed
EP-0008888-A1 Beta-lactam antibacterial compounds, their preparation and pharmaceutical compositions containing them BEECHAM GROUP PLC (GB) 1980-03-19 EP disclosed