SCHEMBL9611933

SCHEMBL9611933

O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O

nearest known ligand 0.53

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.50
HTT P42858 2/20 0.50
MAPT P10636 2/20 0.46
HPGD P15428 1/20 0.44
HTR2A P28223 1/20 0.43
RAB9A P51151 2/20 0.43
TDP1 Q9NUW8 1/20 0.43
ATM Q13315 1/20 0.41
LMNA P02545 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
NPC1 O15118 1/20 0.39

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
SCHEMBL16090421 1.00 ALDH1A1 (0.50) ALDH1A1HTTMAPTHPGDHTR2A
SCHEMBL9247606 1.00 ALDH1A1 (0.50) ALDH1A1HTTMAPTHPGDHTR2A
SCHEMBL2454828 0.86 HTR2A (0.45) ALDH1A1MAPTHPGDHTR2ARAB9A
SCHEMBL15478418 0.85 HTR2A (0.46) ALDH1A1HTTMAPTHPGDHTR2A
SCHEMBL2240724 0.83 ALDH1A1 (0.52) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL16090401 0.82 ALDH1A1 (0.46) ALDH1A1HTTMAPTHTR2ATDP1
SCHEMBL11961432 0.81 SMN1; SMN2 (0.42) ALDH1A1HTTMAPTHPGDRAB9A
SCHEMBL11932289 0.81 DPP8 (0.47) ALDH1A1HTTMAPTHPGDTDP1
SCHEMBL11927996 0.81 DPP8 (0.47) ALDH1A1HTTMAPTHPGDTDP1
SCHEMBL17974776 0.81 HTR2A (0.44) ALDH1A1HTTMAPTHPGDHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9688711-B2 Antibacterial aminoglycoside analogs ACHAOGEN, INC. (US) 2017-06-27 US disclosed
US-8822424-B2 Antibacterial aminoglycoside analogs ACHAOGEN, INC. (US) 2014-09-02 US disclosed
US-20130217642-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS ACHAOGEN, INC. (US) 2013-08-22 US disclosed
US-20120214759-A1 TREATMENT OF KLEBSIELLA PNEUMONIAE INFECTIONS WITH ANTIBACTERIAL AMINOGLYCOSIDE COMPOUNDS ACHAOGEN, INC. (US) 2012-08-23 US disclosed
US-20120208781-A1 AMINOGLYCOSIDE DOSING REGIMENS ACHAOGEN, INC. (US) 2012-08-16 US disclosed
US-20120208781-A1 AMINOGLYCOSIDE DOSING REGIMENS ACHAOGEN, INC. (US) 2012-08-16 US disclosed
US-20120196791-A1 COMBINATION THERAPIES USING ANTIBACTERIAL AMINOGLYCOSIDE COMPOUNDS ACHAOGEN, INC. (US) 2012-08-02 US disclosed
US-20120184501-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS ACHAOGEN, INC. (US) 2012-07-19 US disclosed
US-20120165282-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS ACHAOGEN, INC. (US) 2012-06-28 US disclosed
US-20120135946-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS ACHAOGEN, INC. (US) 2012-05-31 US disclosed
US-20120135945-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS ACHAOGEN, INC. (US) 2012-05-31 US disclosed
US-20100099661-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS ACHAOGEN, INC. (US) 2010-04-22 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (9 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20130217642-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS MRPL21, MRPL9, NQO2 ALDH1A1 1655/4885HTT 3984/4885MAPT 4820/4885
US-20120135946-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS MRPL21, NQO2, QARS1 ALDH1A1 1260/4885HTT 3902/4885MAPT 4697/4885
US-20100099661-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS MRPL21, MRPL9, NQO2 ALDH1A1 1655/4885HTT 3984/4885MAPT 4820/4885
US-20120135945-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS MRPL21, NQO2, QARS1 ALDH1A1 1178/4885HTT 3917/4885MAPT 4707/4885
US-20120196791-A1 COMBINATION THERAPIES USING ANTIBACTERIAL AMINOGLYCOSIDE COMPOUNDS PIGS, PIGO, NPEPPS ALDH1A1 2793/4885HTT 3355/4885MAPT 4391/4885
US-20120184501-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS MRPL21, NQO2, QARS1 ALDH1A1 924/4885HTT 3750/4885MAPT 4611/4885
US-20120214759-A1 TREATMENT OF KLEBSIELLA PNEUMONIAE INFECTIONS WITH ANTIBACTERIAL AMINOGLYCOSIDE COMPOUNDS PIGS, PIGO, NPEPPS ALDH1A1 3310/4885HTT 3629/4885MAPT 4504/4885
US-20120165282-A1 ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS MRPL21, QARS1, NQO2 ALDH1A1 1091/4885HTT 3941/4885MAPT 4723/4885
US-20120208781-A1 AMINOGLYCOSIDE DOSING REGIMENS ATP6V1B1, GLS, NRDC ALDH1A1 1713/4885HTT 4734/4885MAPT 4804/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.