Sugi Predict

Sugi Predict / Compounds / SCHEMBL618595

SCHEMBL618595

SCHEMBL618595

Nc1ncc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nc1C(=O)Nc1ccccn1

nearest known ligand 0.54

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ GRM5 P41594 9/20 0.54
▸ KDM4E B2RXH2 2/20 0.50
▸ ALDH1A1 P00352 1/20 0.50
▸ ATR Q13535 2/20 0.48
▸ CYP1A2 P05177 1/20 0.44
▸ CYP2C9 P11712 1/20 0.44
▸ CYP2C19 P33261 1/20 0.44
▸ ABL1 P00519 1/20 0.43
▸ BCR P11274 1/20 0.43
▸ SMN1; SMN2 Q16637 1/20 0.43
▸ HSD17B10 Q99714 1/20 0.43
▸ PTPN11 Q06124 1/20 0.42
▸ PRKCA P17252 1/20 0.42
▸ HTR2B P41595 1/20 0.42
▸ PRKCQ Q04759 1/20 0.42
▸ ADORA2A P29274 1/20 0.41
▸ ADORA1 P30542 1/20 0.41

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
SCHEMBL617864 0.89 GRM5 (0.60) GRM5KDM4EALDH1A1ATRSMN1; SMN2
SCHEMBL614451 0.87 GRM5 (0.58) GRM5ATRPTPN11
SCHEMBL615929 0.87 GRM5 (0.58) GRM5ALDH1A1ATR
SCHEMBL615928 0.84 GRM5 (0.64) GRM5ALDH1A1ATRHSD17B10PTPN11
SCHEMBL617820 0.84 GRM5 (0.59) GRM5KDM4EALDH1A1ATRHSD17B10
SCHEMBL617552 0.83 ATR (0.57) GRM5KDM4EALDH1A1ATRABL1
SCHEMBL617715 0.83 GRM5 (0.61) GRM5KDM4EALDH1A1ATRCYP1A2
SCHEMBL616530 0.83 GRM5 (0.58) GRM5KDM4EALDH1A1ATRHSD17B10
SCHEMBL616624 0.82 GRM5 (0.60) GRM5KDM4EALDH1A1ATRHSD17B10
SCHEMBL10255558 0.82 GRM5 (0.60) GRM5ALDH1A1ATRPTPN11

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-20140113005-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-04-24 — — US disclosed
US-8410112-B2 Compounds useful as inhibitors of ATR kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 — — US disclosed
US-8410112-B2 Compounds useful as inhibitors of ATR kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 — — US disclosed
US-8410112-B2 Compounds useful as inhibitors of ATR kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 — — US disclosed
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-16 — — US disclosed
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-16 — — US disclosed
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-16 — — 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 (2 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-20140113005-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK2, CHEK1 GRM5 3215/4885KDM4E 2868/4885ALDH1A1 3958/4885
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK2, CHEK1 GRM5 3215/4885KDM4E 2868/4885ALDH1A1 3958/4885

“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.