SCHEMBL21154735

SCHEMBL21154735

CCCCC(CC)COC(=O)CCSc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Cl

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.41
▸ TSHR P16473 3/20 0.41
▸ TDP1 Q9NUW8 2/20 0.41
▸ ATM Q13315 1/20 0.41
▸ ALDH1A1 P00352 5/20 0.40
▸ MAPK1 P28482 3/20 0.40
▸ CA2 P00918 1/20 0.36
▸ LMNA P02545 3/20 0.35
▸ HSD17B10 Q99714 1/20 0.35
▸ RECQL P46063 1/20 0.33
▸ PRSS1 P07477 1/20 0.33
▸ PRSS2 P07478 1/20 0.33
▸ PRSS3 P35030 1/20 0.33

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
Hydrogen Sulfide SCHEMBL29041447 0.84 CYP3A4 (0.42) CYP3A4TSHRTDP1ATMALDH1A1
SCHEMBL19785519 0.83 CYP3A4 (0.48) CYP3A4TSHRTDP1ATMALDH1A1
SCHEMBL19785248 0.83 CYP3A4 (0.50) CYP3A4TSHRTDP1ATMALDH1A1
SCHEMBL21383708 0.82 CYP3A4 (0.49) CYP3A4TSHRTDP1ATMALDH1A1
SCHEMBL31057983 0.82 CYP3A4 (0.49) CYP3A4TSHRTDP1ATMALDH1A1
SCHEMBL19785269 0.81 CYP3A4 (0.48) CYP3A4TSHRTDP1ATMALDH1A1
SCHEMBL29679787 0.81 CYP3A4 (0.48) CYP3A4TSHRTDP1ATMALDH1A1
SCHEMBL23143766 0.81 KMT2A (0.37) TDP1ALDH1A1HSD17B10
SCHEMBL21856067 0.80 CYP3A4 (0.47) CYP3A4TSHRTDP1ATMALDH1A1
SCHEMBL21154729 0.80 CYP3A4 (0.46) CYP3A4TSHRTDP1ATMALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240239799-A1 (S)-1-(5-((PYRIDIN-3-YL)THIO)PYRAZIN-2-YL)-4'H,6'H-SPIRO[PIPERIDINE-4,5'-PYRROLO [1,2-B]PYRAZOL]-4'-AMINE DERIVATIVES AND SIMILAR COMPOUNDS AS SHP2 INHIBITORS FOR THE TREATMENT OF E.G. CANCER C.N.C.C.S. S.C.A.R.L. COLLEZIONE NAZIONALE DEI COMPOSTI CHIMICI E CENTRO SCREENING (IT) 2024-07-18 — — US disclosed
US-20240116878-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 2024-04-11 — — US disclosed
CN-117836297-A (S) -1- (5- ((pyridin-3-yl) thio) pyrazin-2-yl) -4'H,6' H-spiro [ piperidine-4, 5 '-pyrrolo [1,2-B ] pyrazol ] -4' -amine derivatives and similar compounds as SHP2 inhibitors for the treatment of, for example, cancer 国家化学成分收集和筛选中心 2024-04-05 — — CN disclosed
EP-4313983-A1 (S)-1-(5-((PYRIDIN-3-YL)THIO)PYRAZIN-2-YL)-4'H,6'H-SPIRO[PIPERIDINE-4,5'-PYRROLO [1,2-B]PYRAZOL]-4'-AMINE DERIVATIVES AND SIMILAR COMPOUNDS AS SHP2 INHIBITORS FOR THE TREATMENT OF E.G. CANCER C.N.C.C.S. S.c.a.r.l. Collezione Nazionale Dei Composti Chimici e Centro Screening (IT) 2024-02-07 — — EP disclosed
EP-4302834-A2 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS Revolution Medicines, Inc. (US) 2024-01-10 — — EP disclosed
EP-3484856-B1 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS REVOLUTION MEDICINES INC (US) 2023-11-15 — — EP 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-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-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-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 (5 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-20240116878-A1 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS PTPN5, PTPN2, PTPN22 CYP3A4 4433/4885TSHR 1650/4885TDP1 2244/4885
US-11661401-B2 2,5-disubstituted 3-methyl pyrazines and 2,5,6-trisubstituted 3-methyl pyrazines as allosteric SHP2 inhibitors PTPN5, PTPN22, PTPN2 CYP3A4 4174/4885TSHR 1870/4885TDP1 2479/4885
US-20190210977-A1 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS PTPN5, PTPN2, PTPN22 CYP3A4 4433/4885TSHR 1650/4885TDP1 2244/4885
US-20210101870-A1 2,5-DISUBSTITUTED 3-METHYL PYRAZINES AND 2,5,6-TRISUBSTITUTED 3-METHYL PYRAZINES AS ALLOSTERIC SHP2 INHIBITORS PTPN5, PTPN22, PTPN2 CYP3A4 4174/4885TSHR 1870/4885TDP1 2479/4885
US-20240239799-A1 (S)-1-(5-((PYRIDIN-3-YL)THIO)PYRAZIN-2-YL)-4'H,6'H-SPIRO[PIPERIDINE-4,5'-PYRROLO [1,2-B]PYRAZOL]-4'-AMINE DERIVATIVES AND SIMILAR COMPOUNDS AS SHP2 INHIBITORS FOR THE TREATMENT OF E.G. CANCER PTPN1, PTPN5, PTPRJ CYP3A4 4441/4885TSHR 1010/4885TDP1 1380/4885

“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.

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