SCHEMBL1172013

SCHEMBL1172013

COc1cccc(C2(N)N=C(N)C=CN2)c1

nearest known ligand 0.46

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BACE1 P56817 10/20 0.42
BACE2 Q9Y5Z0 2/20 0.42
KDM1A O60341 1/20 0.42
KCNH2 Q12809 7/20 0.41
ALDH1A1 P00352 1/20 0.41
CYP3A4 P08684 1/20 0.41
CTSD P07339 1/20 0.39
CTSE P14091 1/20 0.39
HTR2B P41595 1/20 0.38
OPRD1 P41143 1/20 0.38
PRMT5 O14744 1/20 0.38
WDR77 Q9BQA1 1/20 0.38

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
SCHEMBL1171878 0.85 ALDH1A1 (0.35) ALDH1A1
SCHEMBL1172314 0.85 TP53 (0.45) BACE1ALDH1A1CYP3A4
SCHEMBL1171842 0.82 BACE1 (0.44) BACE1BACE2CTSD
SCHEMBL1172089 0.82 BACE1 (0.39) BACE1BACE2ALDH1A1CYP3A4CTSE
SCHEMBL1172133 0.81 BACE1 (0.39) BACE1ALDH1A1HTR2B
SCHEMBL1171801 0.78 MAOA (0.41) BACE1BACE2ALDH1A1CTSD
SCHEMBL1172120 0.78 BACE1 (0.38) BACE1BACE2KCNH2ALDH1A1CTSD
SCHEMBL1171733 0.78 KDM1A (0.39) BACE1BACE2KDM1ACTSDHTR2B
SCHEMBL1172351 0.76 BACE1 (0.38) BACE1BACE2KDM1A
SCHEMBL1171769 0.76 ALDH1A1 (0.41) ALDH1A1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009017838-A2 COMBINATIONS OF JAK-2 INHIBITORS AND OTHER AGENTS EXELIXIS, INC. (US) 2009-02-05 WO claimed
US-20240158356-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2024-05-16 US disclosed
US-20230100975-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2023-03-30 US disclosed
US-20210009531-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2021-01-14 US disclosed
US-20200115347-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2020-04-16 US disclosed
US-20190270713-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2019-09-05 US disclosed
US-20180141919-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2018-05-24 US disclosed
US-20170096404-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2017-04-06 US disclosed
US-20110046108-A1 PYRIMIDINE DERIVATIVES ASTRAZENECA AB (SE) 2011-02-24 US disclosed
WO-2009017838-A2 COMBINATIONS OF JAK-2 INHIBITORS AND OTHER AGENTS EXELIXIS, INC. (US) 2009-02-05 WO disclosed
EP-1979329-A2 4-ARYL-2-AMINO-PYRIMIDINES OR 4-ARYL-2-AMINOALKYL-PYRIMIDINES AS JAK-2 MODULATORS AND METHODS OF USE Exelixis, Inc. (US) 2008-10-15 EP disclosed
WO-2007089768-A2 4-ARYL-2-AMINO-PYRIMIDINES OR 4-ARYL-2-AMINOALKYL-PYRIMIDINES AS JAK-2 MODULATORS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM EXELIXIS, INC. (US) 2007-08-09 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 (8 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-20210009531-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 BACE1 2589/4885BACE2 3491/4885KDM1A 2488/4885
US-20230100975-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 BACE1 2589/4885BACE2 3491/4885KDM1A 2488/4885
US-20180141919-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 BACE1 2589/4885BACE2 3491/4885KDM1A 2488/4885
US-20240158356-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 BACE1 2589/4885BACE2 3491/4885KDM1A 2488/4885
US-20110046108-A1 PYRIMIDINE DERIVATIVES EPHB4, EPHB1, EPHB3 BACE1 3399/4885BACE2 2431/4885KDM1A 3482/4885
US-20200115347-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 BACE1 2589/4885BACE2 3491/4885KDM1A 2488/4885
US-20190270713-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 BACE1 2628/4885BACE2 3458/4885KDM1A 2408/4885
US-20170096404-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 BACE1 2589/4885BACE2 3491/4885KDM1A 2488/4885

“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.