SCHEMBL1205554

SCHEMBL1205554

CCC(c1cccc([N+](=O)[O-])c1)C(CC)(C(=O)O)C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.47
L3MBTL1 Q9Y468 2/20 0.46
HTT P42858 2/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
ACP3 P15309 1/20 0.46
ALDH1A1 P00352 2/20 0.46
MEN1 O00255 1/20 0.45
HPGD P15428 1/20 0.45
KMT2A Q03164 1/20 0.45
CES2 O00748 1/20 0.44
CES1 P23141 1/20 0.44
AKR1C3 P42330 2/20 0.44
AKR1C2 P52895 2/20 0.44
MGAM O43451 1/20 0.44
GAA P10253 1/20 0.44
SI P14410 1/20 0.44
MGAM2 Q2M2H8 1/20 0.44
KMO O15229 1/20 0.43
GRM8 O00222 1/20 0.43
GRM4 Q14833 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
SCHEMBL7266502 0.83 AKR1C3 (0.44) HTTALDH1A1MEN1HPGDKMT2A
SCHEMBL5916381 0.78 LMNA (0.44) L3MBTL1ALDH1A1MEN1HPGDKMT2A
SCHEMBL3096724 0.78 ALDH1A1 (0.46) L3MBTL1HTTSMN1; SMN2ALDH1A1MEN1
SCHEMBL8007725 0.78 CPN1 (0.47) SMN1; SMN2ALDH1A1MEN1KMT2ALMNA
SCHEMBL2081864 0.76 AKR1C3 (0.67) TP53L3MBTL1HTTSMN1; SMN2ACP3
SCHEMBL2081866 0.76 AKR1C3 (0.67) TP53L3MBTL1HTTSMN1; SMN2ACP3
Acetic Acid SCHEMBL6905316 0.75 L3MBTL1 (0.59) TP53L3MBTL1HTTSMN1; SMN2ACP3
SCHEMBL2509178 0.74 L3MBTL1 (0.65) L3MBTL1HTTSMN1; SMN2ACP3ALDH1A1
SCHEMBL6898173 0.74 L3MBTL1 (0.65) L3MBTL1HTTSMN1; SMN2ACP3ALDH1A1
SCHEMBL6903563 0.74 POLB (0.51) TP53L3MBTL1HTTSMN1; SMN2ACP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110028442-A1 DERIVATIVES OF 4-(2-AMINO-1-HYDROXYETHYL) PHENOL AS AGONISTS OF THE BETA2 ADRENERGIC RECEPTOR ALMIRALL, S.A. (ES) 2011-02-03 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-20110028442-A1 DERIVATIVES OF 4-(2-AMINO-1-HYDROXYETHYL) PHENOL AS AGONISTS OF THE BETA2 ADRENERGIC RECEPTOR ADRB2, ADRB1, ADRA2C TP53 4518/4885L3MBTL1 4479/4885HTT 4182/4885

“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.