SCHEMBL5160730

SCHEMBL5160730

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

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.49
ALDH1A1 P00352 4/20 0.49
MEN1 O00255 3/20 0.48
KMT2A Q03164 3/20 0.48
MAPT P10636 1/20 0.48
TDP1 Q9NUW8 1/20 0.47
KDM4E B2RXH2 1/20 0.46
AKR1C3 P42330 1/20 0.46
AKR1C2 P52895 1/20 0.46
MAPK1 P28482 1/20 0.46
GRM8 O00222 1/20 0.45
GRM6 O15303 1/20 0.45
GRM4 Q14833 1/20 0.45
CES1 P23141 2/20 0.44
CES2 O00748 1/20 0.44
SRD5A2 P31213 1/20 0.44
HPGD P15428 1/20 0.43
CA1 P00915 1/20 0.43
CA2 P00918 1/20 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
SCHEMBL22303713 0.83 SLC1A3 (0.48) NPC1ALDH1A1MEN1KMT2AMAPT
Hydrochloric Acid SCHEMBL7744789 0.82 SLC1A3 (0.47) NPC1ALDH1A1MEN1KMT2AMAPT
SCHEMBL27688813 0.81 ALDH1A1 (0.51) NPC1ALDH1A1MEN1KMT2AMAPT
SCHEMBL5160765 0.81 AKR1C3 (0.46) NPC1ALDH1A1MEN1KMT2AMAPT
Cadaverine Tartrate SCHEMBL28015424 0.79 TDP1 (0.59) ALDH1A1MEN1KMT2AMAPTTDP1
SCHEMBL135650 0.79 AKR1C3 (0.62) NPC1ALDH1A1MEN1KMT2AMAPT
SCHEMBL31718130 0.79 AKR1C3 (0.62) NPC1ALDH1A1MEN1KMT2AMAPT
SCHEMBL18924910 0.78 ALDH1A1 (0.47) NPC1ALDH1A1MEN1KMT2AMAPT
SCHEMBL5343036 0.78 ESR1 (0.64) MAPTTDP1KDM4E
SCHEMBL6298180 0.78 ALDH1A1 (0.56) NPC1ALDH1A1MEN1KMT2AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1753716-A1 BASIC SALTS AND MONOHYDRATES OF CERTAIN ALPHA, BETA-PROPRIONIC ACID DERIVATIVE Dr. Reddy's Laboratories Ltd. (IN) 2007-02-21 EP disclosed
WO-2006001795-A1 BASIC SALTS AND MONOHYDRATES OF CERTAIN ALPHA, BETA-PROPRIONIC ACID DERIVATIVE DR. REDDY'S LABORATORIES LIMITED (IN) 2006-01-05 WO disclosed
US-20050277693-A1 Basic salts and monohydrates of certain alpha, beta-propionic acid derivative DR. REDDY'S LABORATORIES LIMITED 2005-12-15 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-20050277693-A1 Basic salts and monohydrates of certain alpha, beta-propionic acid derivative SRM, PKD1, CA2 NPC1 4858/4885ALDH1A1 1421/4885MEN1 776/4885

“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.