SCHEMBL4481691

SCHEMBL4481691

Nc1nc(NCC(=O)N2CCCC2)nc(C[C@H]2CC[C@H](N)CC2)c1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.39
MEN1 O00255 3/20 0.39
ALDH1A1 P00352 7/20 0.37
LMNA P02545 5/20 0.36
GAA P10253 1/20 0.36
NPC1 O15118 1/20 0.36
MITF O75030 1/20 0.36
RAB9A P51151 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
USP2 O75604 1/20 0.36
POLB P06746 1/20 0.36
MAPT P10636 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
DPP4 P27487 1/20 0.34

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
SCHEMBL4481149 0.99 KMT2A (0.40) KMT2AMEN1ALDH1A1LMNAGAA
SCHEMBL4476715 0.92 ALDH1A1 (0.33) KMT2AMEN1ALDH1A1LMNAGAA
SCHEMBL4472577 0.92 HTT (0.38) KMT2AMEN1ALDH1A1LMNASMN1; SMN2
SCHEMBL4477239 0.79 ALDH1A1 (0.45) KMT2AMEN1ALDH1A1LMNANPC1
SCHEMBL4485419 0.78 CALCRL (0.40) KMT2AMEN1ALDH1A1LMNAGAA
SCHEMBL4472700 0.76 LMNA (0.46) KMT2AMEN1ALDH1A1LMNAGAA
SCHEMBL4475566 0.76 MAPT (0.60) KMT2AALDH1A1LMNASMN1; SMN2POLB
SCHEMBL4484640 0.75 LMNA (0.44) KMT2AMEN1ALDH1A1LMNAGAA
SCHEMBL4473465 0.75 MAPT (0.47) KMT2AMEN1ALDH1A1LMNASMN1; SMN2
SCHEMBL4483008 0.75 LMNA (0.45) KMT2AMEN1ALDH1A1LMNAGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7601714-B2 Pyrimidine derivatives useful as inhibitors of PKC-theta BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2009-10-13 US disclosed
US-20080287410-A1 PYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BARBOSA ANTONIO J M 2008-11-20 US disclosed
EP-1765791-A1 PYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2007-03-28 EP disclosed
WO-2006014482-A1 PYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2006-02-09 WO disclosed
US-20060025433-A1 Pyrimidine derivatives useful as inhibitors of PKC-theta BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2006-02-02 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 (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-20080287410-A1 PYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA PRKCZ, PRKCQ, PRKCH KMT2A 2429/4885MEN1 4217/4885ALDH1A1 4365/4885
US-20060025433-A1 Pyrimidine derivatives useful as inhibitors of PKC-theta PRKCZ, PRKCQ, PRKCH KMT2A 2429/4885MEN1 4217/4885ALDH1A1 4365/4885

“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.