SCHEMBL4241544

SCHEMBL4241544

COc1ccc2[nH]c(C)c(CCNC(=O)OC(C)(C)C)c2c1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1B P49286 6/20 0.73
MTNR1A P48039 5/20 0.73
MAPT P10636 8/20 0.61
MEN1 O00255 7/20 0.61
KMT2A Q03164 7/20 0.61
HTT P42858 3/20 0.61
TDP1 Q9NUW8 1/20 0.61
LMNA P02545 3/20 0.59
GAA P10253 3/20 0.59
POLB P06746 2/20 0.59
AKR1C2 P52895 1/20 0.57
SMN1; SMN2 Q16637 4/20 0.57
ALOX12 P18054 2/20 0.57
NQO2 P16083 3/20 0.56
CYP1A2 P05177 1/20 0.56
CYP3A4 P08684 1/20 0.56
CYP2D6 P10635 1/20 0.56
CYP2C9 P11712 1/20 0.56
TSHR P16473 1/20 0.56
CYP2C19 P33261 1/20 0.56

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
SCHEMBL16711721 0.87 KDM4E (0.74) MTNR1BMTNR1AMEN1KMT2APOLB
SCHEMBL16926284 0.86 ALDH1A1 (0.61) MTNR1BMTNR1APOLBNQO2CYP1A2
SCHEMBL6575505 0.86 MTNR1A (0.55) MTNR1BMTNR1AMAPTMEN1KMT2A
SCHEMBL16711696 0.86 NQO2 (0.76) MTNR1BMTNR1AMAPTMEN1KMT2A
SCHEMBL16716153 0.85 ALDH1A1 (0.60) MTNR1BMTNR1APOLBNQO2CYP1A2
SCHEMBL16716169 0.85 ALDH1A1 (0.60) MTNR1BMTNR1APOLBNQO2CYP1A2
SCHEMBL8946916 0.85 MTNR1A (1.00) MTNR1BMTNR1AMAPTMEN1KMT2A
SCHEMBL31543713 0.85 MTNR1A (1.00) MTNR1BMTNR1AMAPTMEN1KMT2A
SCHEMBL16926301 0.84 ALDH1A1 (0.59) MTNR1BMTNR1APOLBNQO2CYP1A2
SCHEMBL1343728 0.83 KDM4E (0.66) MTNR1BMTNR1AMEN1KMT2AGAA

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-20090252678-A1 COX-2-TARGETED IMAGING AGENTS VANDERBILT UNIVERSITY (US) 2009-10-08 US disclosed
US-20050002859-A1 COX-2-targeted imaging agents VANDERBILT UNIVERSITY (US) 2005-01-06 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 (2 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-20050002859-A1 COX-2-targeted imaging agents PTGS2, PTGES2, PTGER2 MTNR1B 338/4885MTNR1A 327/4885MAPT 2270/4885
US-20090252678-A1 COX-2-TARGETED IMAGING AGENTS PTGS2, PTGES2, PTGER2 MTNR1B 338/4885MTNR1A 327/4885MAPT 2270/4885

“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.