SCHEMBL2628016

SCHEMBL2628016

Cc1nn(C)c(C)c1C(C[N+](=O)[O-])c1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.47
MEN1 O00255 4/20 0.47
NPC1 O15118 2/20 0.47
POLB P06746 1/20 0.47
GAA P10253 5/20 0.44
KDM4E B2RXH2 4/20 0.44
MAPT P10636 4/20 0.44
ALDH1A1 P00352 4/20 0.44
APAF1 O14727 3/20 0.44
TDP2 O95551 2/20 0.44
CNR1 P21554 9/20 0.44
CNR2 P34972 1/20 0.44
HSP90AA1 P07900 3/20 0.43
LMNA P02545 3/20 0.43
HPGD P15428 2/20 0.43
NSD2 O96028 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
CASP3 P42574 1/20 0.41
BLM P54132 1/20 0.41
SENP8 Q96LD8 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
SCHEMBL2628019 0.78 TAAR1 (0.47) KMT2AMEN1KDM4EMAPTALDH1A1
SCHEMBL27253319 0.75 MEN1 (0.53) KMT2AMEN1NPC1POLBGAA
SCHEMBL2628017 0.73 GAA (0.56) KMT2AMEN1NPC1POLBGAA
SCHEMBL2628015 0.73 GAA (0.51) KMT2AMEN1NPC1GAAKDM4E
SCHEMBL9202581 0.73 NPC1 (0.56) KMT2AMEN1NPC1POLBGAA
SCHEMBL28607315 0.69 ALDH1A1 (0.54) KMT2AMEN1NPC1POLBGAA
SCHEMBL28607316 0.69 ALDH1A1 (0.54) KMT2AMEN1NPC1POLBGAA
SCHEMBL17548633 0.67 MEN1 (0.56) KMT2AMEN1NPC1POLBCNR1
SCHEMBL1985442 0.65 NPC1 (0.51) KMT2AMEN1NPC1POLBKDM4E
SCHEMBL3486501 0.65 NPC1 (0.51) KMT2AMEN1NPC1POLBKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8357809-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-01-22 US disclosed
US-8357809-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-01-22 US disclosed
US-20120094983-A1 ACYCLIC IKUR INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-04-19 US disclosed
US-20120094983-A1 ACYCLIC IKUR INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-04-19 US disclosed
US-7915410-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-29 US disclosed
US-7915410-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-29 US disclosed
US-20070082909-A1 Acyclic Ikur inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-04-12 US disclosed
US-20070082909-A1 Acyclic Ikur inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-04-12 US disclosed
WO-2007030582-A2 ACYCLIC IKUR INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-03-15 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 (2 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-20070082909-A1 Acyclic Ikur inhibitors KCNH2, KCNJ2, KCNH3 KMT2A 1166/4885MEN1 3458/4885NPC1 398/4885
US-20120094983-A1 ACYCLIC IKUR INHIBITORS KCNH2, KCNJ2, KCNH3 KMT2A 1166/4885MEN1 3458/4885NPC1 398/4885

“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.