SCHEMBL31000552

SCHEMBL31000552

COc1cccc2c([C@H](C)[C@H](N)C(=O)O)c[nH]c12

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.52
HPGD P15428 3/20 0.52
KDM4E B2RXH2 3/20 0.52
HDAC3 O15379 2/20 0.52
HDAC1 Q13547 2/20 0.52
HDAC4 P56524 1/20 0.52
HDAC7 Q8WUI4 1/20 0.52
HDAC2 Q92769 1/20 0.52
HDAC10 Q969S8 1/20 0.52
HDAC8 Q9BY41 1/20 0.52
HDAC6 Q9UBN7 1/20 0.52
HDAC9 Q9UKV0 1/20 0.52
HDAC5 Q9UQL6 1/20 0.52
MTNR1A P48039 1/20 0.47
MTNR1B P49286 1/20 0.47
HTR2A P28223 1/20 0.45
KMT2A Q03164 4/20 0.43
MEN1 O00255 3/20 0.43
POLB P06746 3/20 0.43
SMN1; SMN2 Q16637 2/20 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
SCHEMBL30024944 0.84 ALDH1A1 (0.57) ALDH1A1HPGDKDM4EHDAC3HDAC1
SCHEMBL31000695 0.83 SOS2 (0.49) ALDH1A1HPGDKDM4EHTR2AKMT2A
SCHEMBL21870872 0.83 SOS2 (0.49) ALDH1A1HPGDKDM4EHTR2AKMT2A
SCHEMBL20556017 0.83 SOS2 (0.49) ALDH1A1HPGDKDM4EHTR2AKMT2A
SCHEMBL30740717 0.81 HTR2A (0.54) ALDH1A1HPGDKDM4EHDAC3HDAC1
SCHEMBL31000585 0.80 HTR2A (0.45) ALDH1A1KDM4EMTNR1AMTNR1BHTR2A
SCHEMBL31037788 0.78 HDAC3 (0.56) ALDH1A1HPGDKDM4EHDAC3HDAC1
SCHEMBL19040093 0.77 HTR2A (0.53) ALDH1A1HPGDKDM4EHDAC3HDAC1
SCHEMBL31000494 0.76 ALDH1A1 (0.51) ALDH1A1HPGDKDM4EKMT2AMEN1
SCHEMBL18029023 0.75 KDM4E (0.59) ALDH1A1HPGDKDM4EHDAC3HDAC1

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-20240287138-A1 CYCLIC PEPTIDES FOR INHIBITING TNF RECEPTOR 1 ACTIVITY MERCK SHARP & DOHME LLC 2024-08-29 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-20240287138-A1 CYCLIC PEPTIDES FOR INHIBITING TNF RECEPTOR 1 ACTIVITY TNF, TNFRSF1A, CD40 ALDH1A1 3774/4885HPGD 735/4885KDM4E 3704/4885

“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.