SCHEMBL9938244

SCHEMBL9938244

CC1(c2cc([N+](=O)[O-])ccc2OC(=O)O)CC1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
TDP1 Q9NUW8 1/20 0.42
AKR1B1 P15121 2/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
NPSR1 Q6W5P4 1/20 0.41
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
LMNA P02545 1/20 0.40
POLB P06746 1/20 0.40
MAPK1 P28482 1/20 0.40
TTR P02766 1/20 0.40
PTGDR2 Q9Y5Y4 1/20 0.40
HTT P42858 3/20 0.40
RECQL P46063 1/20 0.40
PKM P14618 1/20 0.40
MAPT P10636 2/20 0.39
GAA P10253 1/20 0.39
CRHBP P24387 1/20 0.39
CRHR2 Q13324 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
SCHEMBL9938240 1.00 ALDH1A1 (0.42) ALDH1A1TDP1AKR1B1L3MBTL1SMN1; SMN2
SCHEMBL31441615 0.89 SMN1; SMN2 (0.44) ALDH1A1TDP1AKR1B1L3MBTL1SMN1; SMN2
SCHEMBL2910703 0.87 SMN1; SMN2 (0.48) ALDH1A1AKR1B1L3MBTL1SMN1; SMN2NPSR1
SCHEMBL2910705 0.87 SMN1; SMN2 (0.48) ALDH1A1AKR1B1L3MBTL1SMN1; SMN2NPSR1
SCHEMBL3639263 0.79 HTT (0.47) ALDH1A1TDP1SMN1; SMN2MEN1KMT2A
SCHEMBL2910700 0.79 SMN1; SMN2 (0.46) ALDH1A1AKR1B1SMN1; SMN2MEN1KMT2A
SCHEMBL3135676 0.78 ALDH1A1 (0.55) ALDH1A1TDP1MEN1KMT2ALMNA
SCHEMBL3135666 0.78 ALDH1A1 (0.55) ALDH1A1TDP1MEN1KMT2ALMNA
SCHEMBL1249807 0.77 HTT (0.58) ALDH1A1TDP1L3MBTL1SMN1; SMN2MEN1
SCHEMBL2402136 0.76 TTR (0.55) ALDH1A1TDP1SMN1; SMN2MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160045505-A1 COMPOUNDS AND COMPOSITIONS FOR THE TREATMENT OF PARASITIC DISEASES NOVARTIS AG (CH) 2016-02-18 US disclosed
EP-2651931-B1 FUSED DIHYDROPYRANS AS GPR119 MODULATORS FOR THE TREATMENT OF DIABETES, OBESITY AND RELATED DISEASES BOEHRINGER INGELHEIM INT (DE) 2015-08-19 EP disclosed
US-8669271-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-11 US disclosed
EP-2651931-A1 FUSED DIHYDROPYRANS AS GPR119 MODULATORS FOR THE TREATMENT OF DIABETES, OBESITY AND RELATED DISEASES Boehringer Ingelheim International GmbH (DE) 2013-10-23 EP disclosed
US-20120322784-A1 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-20 US disclosed
WO-2012080476-A1 FUSED DIHYDROPYRANS AS GPR119 MODULATORS FOR THE TREATMENT OF DIABETES, OBESITY AND RELATED DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-21 WO 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 (2 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-20120322784-A1 Compounds, pharmaceutical compositions and uses thereof GPR119, GPR3, MRGPRX2 ALDH1A1 1426/4885TDP1 4513/4885AKR1B1 544/4885
US-20160045505-A1 COMPOUNDS AND COMPOSITIONS FOR THE TREATMENT OF PARASITIC DISEASES TYR, TUBA1C, TBCA ALDH1A1 482/4885TDP1 3291/4885AKR1B1 255/4885

“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.