SCHEMBL13828798

SCHEMBL13828798

Cc1cnc(-c2ccc(N)c([N+](=O)[O-])c2)nc1N1CCOCC1

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.48
ALDH1A1 P00352 6/20 0.48
CYP1A2 P05177 3/20 0.48
CYP2C9 P11712 3/20 0.48
CYP2C19 P33261 1/20 0.48
KMT2A Q03164 6/20 0.46
MEN1 O00255 4/20 0.46
MAPK1 P28482 3/20 0.45
SMN1; SMN2 Q16637 4/20 0.43
POLB P06746 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
LMNA P02545 1/20 0.43
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
TRPM8 Q7Z2W7 1/20 0.41
HPGD P15428 1/20 0.40

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
SCHEMBL2148626 0.87 TRPM8 (0.59) TRPM8
SCHEMBL13828966 0.85 MEN1 (0.60) MAPTALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL13828888 0.84 TRPM8 (0.47) ALDH1A1CYP1A2CYP2C9CYP2C19KMT2A
SCHEMBL13828761 0.83 ALDH1A1 (0.64) MAPTALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL13828712 0.81 MTOR (0.46) ALDH1A1KMT2AMEN1TRPM8
SCHEMBL13828577 0.78 PIK3CD (0.56) ALDH1A1KMT2AMEN1LMNATRPM8
SCHEMBL3730126 0.78 PIK3CD (0.51) MAPTALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL2709654 0.77 MTOR (0.44) MAPTALDH1A1KMT2AMEN1MAPK1
SCHEMBL13828952 0.76 MTOR (0.62) ALDH1A1KMT2AMEN1TRPM8
SCHEMBL13828634 0.75 PIK3CA (0.63)

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-9801888-B2 Pyrimidine compounds as mTOR and PI3K inhibitors DEVELOPMENT CENTER FOR BIOTECHNOLOGY (TW) 2017-10-31 US disclosed
US-20160136176-A1 NOVEL PYRIMIDINE COMPOUNDS AS mTOR AND PI3K INHIBITORS DEVELOPMENT CENTER FOR BIOTECHNOLOGY (TW) 2016-05-19 US disclosed
US-9315491-B2 Pyrimidine compounds as mTOR and PI3K inhibitors DEVELOPMENT CENTER FOR BIOTECHNOLOGY (TW) 2016-04-19 US disclosed
US-20140178360-A1 NOVEL PYRIMIDINE COMPOUNDS AS mTOR AND PI3K INHIBITORS DCB-USA LLC (US) 2014-06-26 US disclosed
US-20120288492-A1 NOVEL PYRIMIDINE COMPOUNDS AS mTOR AND PI3K INHIBITORS DCB-USA LLC (US) 2012-11-15 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 (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-20120288492-A1 NOVEL PYRIMIDINE COMPOUNDS AS mTOR AND PI3K INHIBITORS MTOR, PIK3CA, TYMS MAPT 3532/4885ALDH1A1 2963/4885CYP1A2 2358/4885
US-20160136176-A1 NOVEL PYRIMIDINE COMPOUNDS AS mTOR AND PI3K INHIBITORS MTOR, PIK3CA, TYMS MAPT 3532/4885ALDH1A1 2963/4885CYP1A2 2358/4885
US-20140178360-A1 NOVEL PYRIMIDINE COMPOUNDS AS mTOR AND PI3K INHIBITORS MTOR, PIK3CA, TYMS MAPT 3532/4885ALDH1A1 2963/4885CYP1A2 2358/4885

“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.