SCHEMBL12658772

SCHEMBL12658772

CC(=O)CC[C@H]1C(=O)CC[C@H]2C(C)(C)CCC[C@]12C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTPN2 P17706 2/20 0.44
▸ PTPN1 P18031 2/20 0.44
▸ PNLIP P16233 3/20 0.43
▸ RPS6KA5 O75582 2/20 0.39
▸ MAPKAPK2 P49137 2/20 0.39
▸ ATP1A1 P05023 3/20 0.38
▸ ATP1B1 P05026 3/20 0.38
▸ ATP1A3 P13637 3/20 0.38
▸ ATP1B2 P14415 3/20 0.38
▸ ATP1A2 P50993 3/20 0.38
▸ ATP1B3 P54709 3/20 0.38
▸ FXYD2 P54710 3/20 0.38
▸ ATP1A4 Q13733 3/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ TSHR P16473 1/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ TRPV1 Q8NER1 1/20 0.38
▸ POLB P06746 1/20 0.37

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
SCHEMBL15945065 1.00 PTPN2 (0.44) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL14722991 1.00 PTPN2 (0.44) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL12659027 0.88 PNLIP (0.44) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL13722523 0.85 PTPN1 (0.56) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL16001864 0.85 PTPN1 (0.56) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL24264493 0.85 PTPN1 (0.56) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL9864391 0.85 PTPN1 (0.56) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL25439738 0.81 PNLIP (0.46) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL25434656 0.81 PNLIP (0.46) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2
SCHEMBL25436685 0.81 PNLIP (0.46) PTPN2PTPN1PNLIPRPS6KA5MAPKAPK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140249329-A1 C-HALOGEN BOND FORMATION THE TRUSTEES OF PRINCETON UNIVERSITY (US) 2014-09-04 — — US claimed
US-20140227184-A1 C-HALOGEN BOND FORMATION THE TRUSTEES OF PRINCETON UNIVERSITY (US) 2014-08-14 — — US claimed
US-20190127311-A1 C-HALOGEN BOND FORMATION THE TRUSTEES OF PRINCETON UNIVERSITY (US) 2019-05-02 — — US disclosed
US-10196341-B2 C-halogen bond formation THE TRUSTEES OF PRINCETON UNIVERSITY (US) 2019-02-05 — — US disclosed
US-20150031768-A1 C-HALOGEN BOND FORMATION NATIONAL SCIENCE FOUNDATION 2015-01-29 — — US disclosed
US-20140249329-A1 C-HALOGEN BOND FORMATION THE TRUSTEES OF PRINCETON UNIVERSITY (US) 2014-09-04 — — US disclosed
US-20140227184-A1 C-HALOGEN BOND FORMATION THE TRUSTEES OF PRINCETON UNIVERSITY (US) 2014-08-14 — — US disclosed
EP-2143703-B1 Method for the preparation of (+)-totarol COGNIS IP MAN GMBH (DE) 2011-05-18 — — EP disclosed
US-7335796-B2 Process for the preparation of ketones by ozonolysis SYMRISE GMBH & CO., KG (DE) 2008-02-26 — — US disclosed
US-7335796-B2 Process for the preparation of ketones by ozonolysis SYMRISE GMBH & CO., KG (DE) 2008-02-26 — — 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 (5 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-20140227184-A1 C-HALOGEN BOND FORMATION CBR3, FOS, CBR1 PTPN2 4601/4885PTPN1 4595/4885PNLIP 4272/4885
US-20190127311-A1 C-HALOGEN BOND FORMATION CBR3, FOS, CBR1 PTPN2 4601/4885PTPN1 4595/4885PNLIP 4272/4885
US-20140249329-A1 C-HALOGEN BOND FORMATION CBR3, FOS, CBR1 PTPN2 4601/4885PTPN1 4595/4885PNLIP 4272/4885
US-10196341-B2 C-halogen bond formation CBR3, FOS, CBR1 PTPN2 4601/4885PTPN1 4595/4885PNLIP 4272/4885
US-20150031768-A1 C-HALOGEN BOND FORMATION CBR3, FOS, CBR1 PTPN2 4601/4885PTPN1 4595/4885PNLIP 4272/4885

“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.

Send feedback