SCHEMBL4197252

SCHEMBL4197252

CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.50
GRM8 O00222 1/20 0.50
GRM4 Q14833 1/20 0.50
TSHR P16473 2/20 0.48
AKR1C3 P42330 3/20 0.47
AKR1C2 P52895 3/20 0.47
ALDH1A1 P00352 4/20 0.46
TP53 P04637 2/20 0.46
GPR35 Q9HC97 2/20 0.46
HPGD P15428 1/20 0.46
MAPK1 P28482 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
MAPT P10636 3/20 0.45
TDP1 Q9NUW8 3/20 0.44
CES2 O00748 1/20 0.43
HTT P42858 2/20 0.43
KDM4E B2RXH2 1/20 0.43
HIF1A Q16665 1/20 0.42
GAA P10253 1/20 0.42

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
SCHEMBL31248053 1.00 CYP1A2 (0.50) CYP1A2GRM8GRM4TSHRAKR1C3
SCHEMBL508752 0.85 AKR1C3 (0.47) CYP1A2GRM8GRM4AKR1C3AKR1C2
SCHEMBL8962623 0.85 GRM8 (0.53) CYP1A2GRM8GRM4TSHRALDH1A1
SCHEMBL7982264 0.84 CYP1A2 (0.47) CYP1A2GRM8GRM4TSHRAKR1C3
SCHEMBL9070339 0.84 TDP1 (0.51) GRM8GRM4TSHRAKR1C3AKR1C2
SCHEMBL1640119 0.84 AKR1C3 (0.55) CYP1A2AKR1C3AKR1C2ALDH1A1TP53
SCHEMBL1640118 0.84 AKR1C3 (0.55) CYP1A2AKR1C3AKR1C2ALDH1A1TP53
SCHEMBL7982260 0.84 CYP1A2 (0.47) CYP1A2GRM8GRM4TSHRAKR1C3
SCHEMBL4658229 0.84 AKR1C3 (0.46) AKR1C3AKR1C2ALDH1A1TP53HPGD
SCHEMBL10895136 0.83 TDP1 (0.50) CYP1A2GRM8GRM4TSHRALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-104876855-A Deoxynojirimycin And D-arabinitol Analogs And Methods Of Using UNITED THERAPEUTICS CORP 2015-09-02 CN disclosed
US-8975280-B2 Deoxynojirimycin and D-arabinitol analogs and methods of using THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD (GB) 2015-03-10 US disclosed
EP-2023927-B1 DEOXYNOJIRIMYCIN AND D-ARABINITOL ANALOGS AND METHODS OF USING UNITED THERAPEUTICS CORP (US) 2015-02-25 EP disclosed
CN-101489554-A Deoxygirithromycin and D-arabinitol analogs and methods of use UNITED THERAPEUTICS CORP (US) 2009-07-22 CN disclosed
EP-2023927-A2 DEOXYNOJIRIMYCIN AND D-ARABINITOL ANALOGS AND METHODS OF USING United Therapeutics Corporation (US) 2009-02-18 EP disclosed
WO-2007140184-A2 DEOXYNOJIRIMYCIN AND D-ARABINITOL ANALOGS AND METHODS OF USING UNITED THERAPEUTICS CORPORATION (US) 2007-12-06 WO disclosed
US-20070275998-A1 DEOXYNOJIRIMYCIN AND D-ARABINITOL ANALOGS AND METHODS OF USING THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD (GB) 2007-11-29 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 (1 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-20070275998-A1 DEOXYNOJIRIMYCIN AND D-ARABINITOL ANALOGS AND METHODS OF USING DCXR, DERA, MAN1B1 CYP1A2 2270/4885GRM8 3859/4885GRM4 2764/4885

“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.