SCHEMBL12414833

SCHEMBL12414833

CC(C)CC(=O)N1CC[C@H](N(C)C)C1

nearest known ligand 0.62

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 1/20 0.50
JAK1 P23458 1/20 0.50
KDM1A O60341 2/20 0.45
MAOA P21397 2/20 0.45
MAOB P27338 2/20 0.45
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.43
POLB P06746 2/20 0.42
NPSR1 Q6W5P4 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
L3MBTL3 Q96JM7 1/20 0.42
PTPN1 P18031 1/20 0.42
KDM4E B2RXH2 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
HSD17B10 Q99714 1/20 0.39
EPHX2 P34913 1/20 0.39
CCR5 P51681 1/20 0.39

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
SCHEMBL12414834 1.00 JAK2 (0.50) JAK2JAK1KDM1AMAOAMAOB
SCHEMBL12304216 1.00 JAK2 (0.50) JAK2JAK1KDM1AMAOAMAOB
SCHEMBL12764370 0.90 MEN1 (0.49) JAK2JAK1MEN1KMT2ASMN1; SMN2
SCHEMBL20095970 0.86 SMN1; SMN2 (0.48) JAK2JAK1MEN1KMT2ASMN1; SMN2
SCHEMBL10272432 0.81 KDM1A (0.48) KDM1AMAOAMAOBL3MBTL3CYP2C9
SCHEMBL12313368 0.81 KDM1A (0.48) KDM1AMAOAMAOBL3MBTL3CYP2C9
SCHEMBL10289217 0.81 KDM1A (0.48) KDM1AMAOAMAOBL3MBTL3CYP2C9
SCHEMBL5103840 0.79 KDM1A (0.47) KDM1AMAOAMAOBL3MBTL1L3MBTL3
SCHEMBL12789781 0.79 ALDH1A1 (0.55) KDM1AMAOAMAOBSMN1; SMN2POLB
SCHEMBL14311895 0.79 KDM1A (0.47) JAK2JAK1KDM1AMAOAMAOB

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-8293729-B2 Compounds, pharmaceutical composition and methods relating thereto BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-23 US disclosed
US-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-07 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-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO MC2R, REN, CYP11B2 JAK2 828/4885JAK1 1492/4885KDM1A 4110/4885

“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.