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SCHEMBL615565

SCHEMBL615565

CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1nc2ccccc2n1C(=O)OC(C)(C)C

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ KDM4E B2RXH2 2/20 0.35
▸ TSHR P16473 1/20 0.35
▸ GAA P10253 2/20 0.34
▸ PSMD14 O00487 1/20 0.34
▸ L3MBTL1 Q9Y468 2/20 0.34
▸ NR1H2 P55055 2/20 0.34
▸ NPC1 O15118 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ CNR2 P34972 2/20 0.33
▸ CKS1B P61024 1/20 0.32
▸ SKP1 P63208 1/20 0.32
▸ SKP2 Q13309 1/20 0.32
▸ HSD17B10 Q99714 1/20 0.32
▸ CCNB2 O95067 1/20 0.32
▸ CDK1 P06493 1/20 0.32
▸ CCNB1 P14635 1/20 0.32
▸ GSK3B P49841 1/20 0.32
▸ CCNB3 Q8WWL7 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
SCHEMBL617569 0.89 BRD4 (0.33) L3MBTL1NR1H2NPC1RAB9A
SCHEMBL13354020 0.88 ALDH1A1 (0.35) ALDH1A1KMT2AKDM4ETSHRGAA
SCHEMBL617616 0.82 NR1H2 (0.48) NR1H2
SCHEMBL3934694 0.82 ATR (0.38) NR1H2CKS1BSKP1SKP2CDK1
SCHEMBL614719 0.81 HTT (0.46) ALDH1A1KMT2AKDM4ETSHRGAA
SCHEMBL560281 0.81 BRD4 (0.33) NPC1RAB9A
SCHEMBL617160 0.79 GRM1 (0.45) —
SCHEMBL2464431 0.78 PDE10A (0.30) —
SCHEMBL3924001 0.78 NR1H2 (0.38) ALDH1A1KMT2AKDM4EGAANR1H2
SCHEMBL616818 0.78 GRM1 (0.40) CKS1BSKP1SKP2

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 11 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
EP-2370424-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE Vertex Pharmaceuticals Incorporated (US) 2011-10-05 — — EP disclosed
WO-2010054398-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-05-14 — — WO disclosed
WO-2010054398-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-05-14 — — WO disclosed
WO-2009007390-A2 2-PYRAZ INYLBENZ IMIDAZOLE DERIVATIVES AS RECEPTOR TYROSINE KINASE INHIBITORS ASTRAZENECA AB (SE) 2009-01-15 — — 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 (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 ALDH1A1 3958/4885KMT2A 2291/4885KDM4E 2868/4885
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK2, CHEK1 ALDH1A1 3958/4885KMT2A 2291/4885KDM4E 2868/4885

“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.