SCHEMBL10131497

SCHEMBL10131497

O=C(O)C1CCC(=O)N1c1ccc(Br)cc1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PHGDH O43175 1/20 0.43
KMT2A Q03164 3/20 0.41
MEN1 O00255 2/20 0.41
P2RX7 Q99572 2/20 0.40
CCR1 P32246 1/20 0.40
CCR2 P41597 1/20 0.40
PTGER3 P43115 1/20 0.40
PTGER2 P43116 1/20 0.40
TDP1 Q9NUW8 1/20 0.39
CNR2 P34972 4/20 0.39
ATM Q13315 1/20 0.38
RXFP1 Q9HBX9 1/20 0.38
KDM4E B2RXH2 1/20 0.38
MAPT P10636 1/20 0.38
ALDH1A1 P00352 1/20 0.38
ALOX12 P18054 1/20 0.38

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
SCHEMBL22798990 1.00 PHGDH (0.43) PHGDHKMT2AMEN1P2RX7CCR1
SCHEMBL31192264 0.91 CCR1 (0.41) PHGDHKMT2AMEN1CCR1CCR2
SCHEMBL13284935 0.85 ESR1 (0.46) PHGDHKMT2AP2RX7PTGER3PTGER2
SCHEMBL289579 0.85 P2RX7 (0.51) PHGDHKMT2AMEN1P2RX7PTGER3
SCHEMBL630463 0.85 P2RX7 (0.51) PHGDHKMT2AMEN1P2RX7PTGER3
SCHEMBL289664 0.85 P2RX7 (0.51) PHGDHKMT2AMEN1P2RX7PTGER3
SCHEMBL9106845 0.84 TDP1 (0.53) PHGDHKMT2AP2RX7PTGER3PTGER2
SCHEMBL9106851 0.84 TDP1 (0.53) PHGDHKMT2AP2RX7PTGER3PTGER2
SCHEMBL9108663 0.84 KMT2A (0.51) PHGDHKMT2AMEN1CCR1CCR2
SCHEMBL2572998 0.84 CNR2 (0.52) PHGDHP2RX7CCR1CCR2PTGER3

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
US-8541572-B2 Compounds for the treatment of inflammatory disorders MERCK SHARP & DOHME CORP. (US) 2013-09-24 US disclosed
US-20120010181-A1 COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS MERCK SHARP & DOHME CORP. 2012-01-12 US disclosed
WO-2010054279-A1 COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS SCHERING CORPORATION (US) 2010-05-14 WO 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-20120010181-A1 COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS TNF, ADAMTS1, ADAMTS7 PHGDH 950/4885KMT2A 4446/4885MEN1 1882/4885

“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.