SCHEMBL220493

SCHEMBL220493

O=C(c1ccccc1)C(C(=O)c1ccccc1)C(C[N+](=O)[O-])c1cccc2ccccc12

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTNNB1 P35222 1/20 0.45
ACP3 P15309 2/20 0.40
CMA1 P23946 2/20 0.40
CTSG P08311 1/20 0.40
ALDH1A1 P00352 4/20 0.40
CYP2C9 P11712 4/20 0.39
CYP2C19 P33261 4/20 0.39
HPGD P15428 1/20 0.39
HTT P42858 1/20 0.39
CYP1A2 P05177 3/20 0.38
CPA1 P15085 3/20 0.38
ALOX5 P09917 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
CYP3A4 P08684 2/20 0.36
CYP2D6 P10635 2/20 0.36
HIF1A Q16665 1/20 0.36
HSD17B10 Q99714 1/20 0.36
CNR1 P21554 1/20 0.36
NPC1 O15118 1/20 0.35

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
SCHEMBL220492 1.00 CTNNB1 (0.45) CTNNB1ACP3CMA1CTSGALDH1A1
SCHEMBL220307 0.81 CYP1A2 (0.51) ALDH1A1HTTCYP1A2CPA1MEN1
SCHEMBL220308 0.81 CYP1A2 (0.51) ALDH1A1HTTCYP1A2CPA1MEN1
SCHEMBL14338551 0.81 ALDH1A1 (0.51) ALDH1A1CYP2C19HPGDMEN1KMT2A
SCHEMBL5402293 0.80 ALDH1A1 (0.46) ALDH1A1CYP2C19HPGDCPA1MEN1
SCHEMBL5402301 0.80 ALDH1A1 (0.46) ALDH1A1CYP2C19HPGDCPA1MEN1
SCHEMBL221352 0.80 TDP1 (0.47) ALDH1A1CYP2C19HTTCPA1CYP3A4
SCHEMBL221353 0.80 TDP1 (0.47) ALDH1A1CYP2C19HTTCPA1CYP3A4
SCHEMBL4308224 0.80 ALDH1A1 (0.42) ALDH1A1CYP2C19HPGDMEN1KMT2A
SCHEMBL222290 0.79 NPSR1 (0.48) ALDH1A1CYP2C19HPGDHTTCPA1

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-8940938-B2 Michael reaction with recovery of the catalyst NANYANG TECHNOLOGICAL UNIVERSITY (SG) 2015-01-27 US disclosed
US-20120004424-A1 MICHAEL REACTION WITH RECOVERY OF THE CATALYST NANYANG TECHNOLOGICAL UNIVERSITY (SG) 2012-01-05 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-20120004424-A1 MICHAEL REACTION WITH RECOVERY OF THE CATALYST CYP2E1, CYP11B2, CYP11B1 CTNNB1 3728/4885ACP3 3813/4885CMA1 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.