SCHEMBL3821141

SCHEMBL3821141

COc1cc(CNc2nc(N)c([N+](=O)[O-])c(CC3CCC(CN)CC3)n2)cc(OC)c1

nearest known ligand 0.57

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PRKCQ Q04759 6/20 0.57
MAPT P10636 9/20 0.44
POLB P06746 2/20 0.44
ALDH1A1 P00352 1/20 0.44
HTT P42858 1/20 0.44
BLM P54132 4/20 0.43
NPSR1 Q6W5P4 3/20 0.43
RECQL P46063 2/20 0.43
MAPK1 P28482 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
LMNA P02545 2/20 0.40
KMT2A Q03164 2/20 0.39
MEN1 O00255 1/20 0.39
ATM Q13315 1/20 0.39
PKM P14618 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.38
HPGD P15428 1/20 0.37
RAD52 P43351 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
SCHEMBL3818862 0.91 PRKCQ (0.59) PRKCQMAPTPOLBALDH1A1BLM
SCHEMBL3813442 0.85 PRKCQ (0.55) PRKCQMAPTPOLBMAPK1PKM
SCHEMBL3812387 0.85 PRKCQ (0.51) PRKCQMAPTPOLBBLMNPSR1
SCHEMBL3818767 0.84 PRKCQ (0.46) PRKCQMAPTPOLBALDH1A1HTT
SCHEMBL3818184 0.84 MAPT (0.47) PRKCQMAPTPOLBALDH1A1HTT
SCHEMBL3814939 0.84 PRKCQ (0.48) PRKCQMAPTPOLBBLMNPSR1
SCHEMBL3815638 0.83 PRKCQ (0.40) PRKCQMAPTPOLBL3MBTL1LMNA
SCHEMBL3813101 0.83 MAPT (0.47) PRKCQMAPTPOLBBLMNPSR1
SCHEMBL3820552 0.82 PRKCQ (0.57) PRKCQMAPTPOLBALDH1A1BLM
SCHEMBL3817621 0.82 PRKCQ (0.46) PRKCQMAPTPOLBALDH1A1BLM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1590334-B1 2,4-DIAMINOPYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMA (US) 2009-08-19 EP claimed
EP-1590334-A1 2,4-DIAMINOPYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2005-11-02 EP claimed
US-20040242613-A1 Pyrimidine derivatives useful as inhibitors of PKC-theta BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2004-12-02 US claimed
WO-2004067516-A1 2,4-DIAMINOPYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2004-08-12 WO claimed
US-10124001-B2 Stem cell modulation II UNIVERSITY OF CANBERRA (AU) 2018-11-13 US disclosed
US-20160354367-A1 Stem Cell Modulation II UNIVERSITY OF CANBERRA (AU) 2016-12-08 US disclosed
EP-1590334-B1 2,4-DIAMINOPYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMA (US) 2009-08-19 EP 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 (3 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-20040242613-A1 Pyrimidine derivatives useful as inhibitors of PKC-theta PRKCZ, PRKCQ, PRKCD PRKCQ 2/4885MAPT 3514/4885POLB 176/4885
US-10124001-B2 Stem cell modulation II PRKCQ, PRKCI, PRKCG PRKCQ 1/4885MAPT 4150/4885POLB 2242/4885
US-20160354367-A1 Stem Cell Modulation II PRKCQ, PRKCI, PRKCG PRKCQ 1/4885MAPT 4150/4885POLB 2242/4885

“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.