SCHEMBL21154166

SCHEMBL21154166

Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1-c1ccnc2[nH]ccc12

nearest known ligand 0.58

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTPN11 Q06124 7/20 0.58
NUDT1 P36639 1/20 0.41
ENPP1 P22413 1/20 0.41
EGFR P00533 1/20 0.41
KCNH2 Q12809 1/20 0.41
ROCK2 O75116 4/20 0.40
ROCK1 Q13464 3/20 0.40
AKT2 P31751 7/20 0.39
CYP2C9 P11712 2/20 0.39
GSK3B P49841 2/20 0.39
CYP2D6 P10635 1/20 0.39
RPS6KB1 P23443 1/20 0.39
AKT1 P31749 1/20 0.39
IKBKB O14920 1/20 0.38
CHUK O15111 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
SCHEMBL25514616 0.92 PTPN11 (0.48) PTPN11NUDT1ENPP1EGFRKCNH2
SCHEMBL21154560 0.85 PTPN11 (0.52) PTPN11NUDT1EGFRKCNH2ROCK2
SCHEMBL25514717 0.84 PTPN11 (0.43) PTPN11NUDT1EGFRKCNH2ROCK2
SCHEMBL24233692 0.81 PTPN11 (0.63) PTPN11EGFRKCNH2
SCHEMBL21154552 0.81 PTPN11 (0.73) PTPN11EGFRKCNH2
SCHEMBL21154248 0.80 PTPN11 (0.61) PTPN11EGFRKCNH2
SCHEMBL21154165 0.79 PTPN11 (0.71) PTPN11EGFRKCNH2
SCHEMBL24233655 0.79 PTPN11 (0.60) PTPN11EGFRKCNH2
SCHEMBL24233604 0.79 PTPN11 (0.71) PTPN11EGFRKCNH2
SCHEMBL21154299 0.79 PTPN11 (0.65) PTPN11EGFRKCNH2

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
US-11661401-B2 2,5-disubstituted 3-methyl pyrazines and 2,5,6-trisubstituted 3-methyl pyrazines as allosteric SHP2 inhibitors Revolution Medicines, Inc. (US) 2023-05-30 US disclosed
US-11661401-B2 2,5-disubstituted 3-methyl pyrazines and 2,5,6-trisubstituted 3-methyl pyrazines as allosteric SHP2 inhibitors Revolution Medicines, Inc. (US) 2023-05-30 US disclosed
US-20220031695-A1 SHP2 INHIBITOR COMPOSITIONS FOR USE IN TREATING CANCER THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2022-02-03 US disclosed
US-20210154190-A1 SHP2 INHIBITOR COMPOSITIONS AND METHODS FOR TREATING CANCER Revolution Medicines, Inc. 2021-05-27 US disclosed
US-20210101870-A1 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS WILMINGTON TRUST, NATIONAL ASSOCIATION, AS AGENT 2021-04-08 US disclosed
US-20200368238-A1 SHP2 INHIBITOR COMPOSITIONS AND METHODS FOR TREATING CANCER WILMINGTON TRUST, NATIONAL ASSOCIATION, AS AGENT 2020-11-26 US disclosed
US-20190210977-A1 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS WILMINGTON TRUST, NATIONAL ASSOCIATION, AS AGENT 2019-07-11 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 (6 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-20210154190-A1 SHP2 INHIBITOR COMPOSITIONS AND METHODS FOR TREATING CANCER PTPN1, PTPN18, PTPN7 PTPN11 15/4885NUDT1 2747/4885ENPP1 280/4885
US-11661401-B2 2,5-disubstituted 3-methyl pyrazines and 2,5,6-trisubstituted 3-methyl pyrazines as allosteric SHP2 inhibitors PTPN5, PTPN22, PTPN2 PTPN11 8/4885NUDT1 4382/4885ENPP1 1134/4885
US-20190210977-A1 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS PTPN5, PTPN2, PTPN22 PTPN11 12/4885NUDT1 4045/4885ENPP1 535/4885
US-20210101870-A1 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS PTPN5, PTPN22, PTPN2 PTPN11 8/4885NUDT1 4382/4885ENPP1 1134/4885
US-20220031695-A1 SHP2 INHIBITOR COMPOSITIONS FOR USE IN TREATING CANCER PTPN18, PTPN7, PTPN1 PTPN11 14/4885NUDT1 3044/4885ENPP1 401/4885
US-20200368238-A1 SHP2 INHIBITOR COMPOSITIONS AND METHODS FOR TREATING CANCER DUSP3, PTPRCAP, PTPN1 PTPN11 32/4885NUDT1 3322/4885ENPP1 476/4885

“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.