SCHEMBL5466541

SCHEMBL5466541

C[C@@H](NCCN[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.47
ALDH1A1 P00352 9/20 0.47
MAPT P10636 5/20 0.47
KDM4E B2RXH2 2/20 0.47
LMNA P02545 2/20 0.47
USP2 O75604 1/20 0.47
L3MBTL1 Q9Y468 2/20 0.46
CYP1A2 P05177 1/20 0.46
CYP3A4 P08684 1/20 0.46
TSHR P16473 1/20 0.46
MAPK1 P28482 1/20 0.46
PHLPP2 Q6ZVD8 1/20 0.46
TDP1 Q9NUW8 1/20 0.46
HSD17B10 Q99714 2/20 0.46
RECQL P46063 1/20 0.46
ACHE P22303 1/20 0.45
CRHBP P24387 1/20 0.44
CRHR2 Q13324 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
KMT2A Q03164 4/20 0.43

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
SCHEMBL5466533 1.00 NPC1 (0.47) NPC1ALDH1A1MAPTKDM4ELMNA
SCHEMBL334198 0.90 LOXL2 (0.44) NPC1ALDH1A1MAPTKDM4ELMNA
SCHEMBL27570921 0.90 NPC1 (0.47) NPC1ALDH1A1MAPTKDM4ELMNA
SCHEMBL30604029 0.90 NPC1 (0.47) NPC1ALDH1A1MAPTKDM4ELMNA
SCHEMBL26118762 0.90 NPC1 (0.43) NPC1ALDH1A1MAPTKDM4ELMNA
SCHEMBL26118758 0.90 NPC1 (0.43) NPC1ALDH1A1MAPTKDM4ELMNA
SCHEMBL10243765 0.85 KMT2A (0.48) NPC1ALDH1A1MAPTKDM4ELMNA
SCHEMBL28487385 0.85 ALDH1A1 (0.58) NPC1ALDH1A1MAPTKDM4ELMNA
Hydrochloric Acid SCHEMBL28638070 0.83 ALDH1A1 (0.57) NPC1ALDH1A1MAPTKDM4ELMNA
SCHEMBL11065465 0.82 ALDH1A1 (0.50) NPC1ALDH1A1MAPTKDM4EL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070161803-A1 Method of asymmetrically reducing 4-[5-(imidazol-1-yl)-2-methylbenzoyl]-3,5- dimethylbenzoic acid or ester thereof MITSUBISHI PHARMA CORPORATION (JP) 2007-07-12 US disclosed
EP-1719764-A1 METHOD OF ASYMMETRICALLY REDUCING 4- 5-(IMIDAZOL-1-YL)-2-MET HYLBENZOYL -3,5-DIMETHYL-BENZOIC ACID OR ESTER THEREOF Mitsubishi Pharma Corporation (JP) 2006-11-08 EP 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-20070161803-A1 Method of asymmetrically reducing 4-[5-(imidazol-1-yl)-2-methylbenzoyl]-3,5- dimethylbenzoic acid or ester thereof DDC, AADAC, ALG3 NPC1 3126/4885ALDH1A1 114/4885MAPT 4019/4885

“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.