SCHEMBL3960062

SCHEMBL3960062

Nc1c(Br)cc(C[C@@H](N)C(=O)N2CCN(c3ccncn3)CC2)cc1Br

nearest known ligand 0.69

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
AKT1 P31749 18/20 0.69
AKT2 P31751 10/20 0.45
AKT3 Q9Y243 10/20 0.45
CALCRL Q16602 1/20 0.41
AKT1S1 Q96B36 1/20 0.41

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
SCHEMBL3954177 0.85 CALCRL (0.53) AKT1AKT2AKT3CALCRL
SCHEMBL3961474 0.80 AKT1 (0.46) AKT1CALCRL
SCHEMBL7010740 0.77 AKT1 (0.49) AKT1AKT2AKT3CALCRL
SCHEMBL3960490 0.77 SMYD3 (0.47) AKT1CALCRL
SCHEMBL7005623 0.75 AKT1 (0.47) AKT1AKT2AKT3CALCRL
SCHEMBL7005621 0.75 AKT1 (0.47) AKT1AKT2AKT3CALCRL
SCHEMBL3964285 0.73 CALCRL (0.69) CALCRL
SCHEMBL4717217 0.71 AKT1 (0.48) AKT1AKT2AKT3CALCRL
SCHEMBL3964152 0.70 SMYD3 (0.49) AKT1CALCRL
SCHEMBL9371315 0.70 AKT1 (0.55) AKT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2009-06-25 US disclosed
US-7498325-B2 Modified amino acids, pharmaceuticals containing these compounds and method for their production KARL THOMAS GMBH (DE) 2009-03-03 US disclosed
EP-1440976-B1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production BOEHRINGER INGELHEIM PHARMA (DE) 2008-07-23 EP disclosed
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2004-10-28 US disclosed
EP-0927192-B1 MODIFIED AMINOACIDS, PHARMACEUTICALS CONTAINING THESE COMPOUNDS AND METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA (DE) 2004-05-12 EP disclosed
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2003-04-10 US disclosed
US-6344449-B1 HEADACHE AND MORPHINE DEPENDENCE DR. KARL THOMAE GMBH (DE) 2002-02-05 US disclosed
US-20010036946-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2001-11-01 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 (4 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-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, CHRM1, SRMS AKT1 2839/4885AKT2 2954/4885AKT3 2906/4885
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 AKT1 2645/4885AKT2 2540/4885AKT3 2687/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS AKT1 3088/4885AKT2 2937/4885AKT3 3030/4885
US-20010036946-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 AKT1 2645/4885AKT2 2540/4885AKT3 2687/4885

“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.