Sugi Predict

Sugi Predict / Compounds / SCHEMBL13137808

SCHEMBL13137808

SCHEMBL13137808

CC(O)CNCc1ccc(C(=N)/C=C(\O)c2nc(-c3ccc([S+]([O-])C(C)C)cc3)cnc2N)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ACVR1 Q04771 4/20 0.42
▸ ATR Q13535 15/20 0.42
▸ ALDH1A1 P00352 1/20 0.36
▸ CYP1A2 P05177 1/20 0.36
▸ CYP2D6 P10635 1/20 0.36
▸ PRKDC P78527 7/20 0.34
▸ ATM Q13315 6/20 0.34
▸ JAK2 O60674 1/20 0.32
▸ ABL1 P00519 1/20 0.32
▸ KIT P10721 1/20 0.32
▸ SERPINA2 P20848 1/20 0.32
▸ PIK3R1 P27986 1/20 0.32
▸ FLT4 P35916 1/20 0.32
▸ FLT3 P36888 1/20 0.32
▸ PIK3CA P42336 1/20 0.32
▸ MTOR P42345 1/20 0.32
▸ SYK P43405 1/20 0.32
▸ GSK3A P49840 1/20 0.32
▸ GSK3B P49841 1/20 0.32
▸ MAP3K9 P80192 1/20 0.32

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
SCHEMBL13137803 0.90 ATR (0.45) ACVR1ATRPRKDCATM
SCHEMBL13137806 0.90 ATR (0.45) ACVR1ATRPRKDCATM
SCHEMBL21572086 0.85 ATR (0.54) ACVR1ATRPRKDCATMJAK2
SCHEMBL16489015 0.85 ALDH1A1 (0.38) ATRALDH1A1CYP1A2CYP2D6
SCHEMBL16491601 0.77 ATR (0.59) ACVR1ATRPRKDCATM
SCHEMBL13138162 0.76 ATR (0.61) ACVR1ATRPRKDCATM
SCHEMBL20283819 0.76 ATR (0.61) ATRPRKDCATMJAK2ABL1
SCHEMBL13138349 0.75 ATR (0.60) ACVR1ATRPRKDCATM
SCHEMBL21572084 0.75 ATR (0.54) ATRPRKDCATMJAK2ABL1
SCHEMBL17826570 0.75 ATR (0.54) ATRPRKDCATMJAK2ABL1

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-20190047995-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED 2019-02-14 — — US disclosed
US-9701674-B2 Substituted pyrazines as ATR kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-07-11 — — US disclosed
US-20150051187-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED 2015-02-19 — — US disclosed
US-20100222318-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-02 — — US disclosed
US-20100222318-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-02 — — 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-20100222318-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK1, MAP3K5 ACVR1 765/4885ATR 1/4885ALDH1A1 3961/4885
US-20190047995-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK1, MAP3K5 ACVR1 765/4885ATR 1/4885ALDH1A1 3961/4885
US-20150051187-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK1, MAP3K5 ACVR1 765/4885ATR 1/4885ALDH1A1 3961/4885

“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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