SCHEMBL21383762

SCHEMBL21383762

O=C(O)N[C@@H]1c2ccccc2CC12CCN(c1ncnc3c(Br)csc13)CC2

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ MAPK1 P28482 4/20 0.44
▸ MAPT P10636 4/20 0.39
▸ RAB9A P51151 2/20 0.39
▸ NOD2 Q9HC29 1/20 0.38
▸ ALDH1A1 P00352 5/20 0.38
▸ NPC1 O15118 2/20 0.36
▸ LMNA P02545 1/20 0.36
▸ PKM P14618 1/20 0.36
▸ PTPN11 Q06124 3/20 0.36
▸ USP7 Q93009 3/20 0.34
▸ NR2F2 P24468 1/20 0.34
▸ STAT3 P40763 1/20 0.34
▸ KDM4E B2RXH2 2/20 0.34
▸ HPGD P15428 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ UTS2R Q9UKP6 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
SCHEMBL26310666 0.87 MAPK1 (0.38) MAPK1MAPTRAB9ANOD2ALDH1A1
SCHEMBL29891125 0.87 MAPK1 (0.38) MAPK1MAPTRAB9ANOD2ALDH1A1
SCHEMBL30529524 0.87 MAPK1 (0.38) MAPK1MAPTRAB9ANOD2ALDH1A1
SCHEMBL23024563 0.83 PTPN11 (0.46) PTPN11
SCHEMBL28509665 0.80 MAPK1 (0.38) MAPK1MAPTRAB9ANOD2ALDH1A1
SCHEMBL21383694 0.75 PTPN11 (0.41) MAPK1PTPN11
SCHEMBL23024088 0.75 CHRNB2 (0.38) PTPN11
SCHEMBL22493679 0.74 PTPN11 (0.41) PTPN11
SCHEMBL21383667 0.74 PTPN11 (0.37) PTPN11
SCHEMBL21383962 0.73 FFAR4 (0.36) MAPTALDH1A1PTPN11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230234958-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF D. E. SHAW RESEARCH, LLC 2023-07-27 — — US disclosed
US-20220340576-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF RELAY THERAPEUTICS, INC. 2022-10-27 — — US disclosed
US-20220315586-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF SCHRODINGER, INC. 2022-10-06 — — US disclosed
US-10934302-B1 SHP2 phosphatase inhibitors and methods of use thereof RELAY THERAPEUTICS, INC. (US) 2021-03-02 — — US disclosed
EP-3768668-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF Relay Therapeutics, Inc. (US) 2021-01-27 — — EP disclosed
WO-2019183367-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF RELAY THERAPEUTICS, INC. (US) 2019-09-26 — — 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 (4 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-20220340576-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF PTPRCAP, PTPN22, PTPN1 MAPK1 458/4885MAPT 4685/4885RAB9A 1370/4885
US-20230234958-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF PTPRCAP, PTPN22, PTPN1 MAPK1 458/4885MAPT 4685/4885RAB9A 1370/4885
US-10934302-B1 SHP2 phosphatase inhibitors and methods of use thereof PTPRCAP, PTPRJ, PTPRC MAPK1 769/4885MAPT 4383/4885RAB9A 1529/4885
US-20220315586-A1 SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF PTPRCAP, PTPN22, PTPN1 MAPK1 458/4885MAPT 4685/4885RAB9A 1370/4885

“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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