Sugi Predict

Sugi Predict / Compounds / SCHEMBL21008

SCHEMBL21008

SCHEMBL21008

CCOC(=O)[C@]1(C)CC[C@H](c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2C(C)=O)CC1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 4/20 0.43
▸ SMN1; SMN2 Q16637 4/20 0.43
▸ RAB9A P51151 3/20 0.43
▸ KDM4E B2RXH2 3/20 0.43
▸ NFKB1 P19838 2/20 0.43
▸ NFKB2 Q00653 2/20 0.43
▸ RELA Q04206 2/20 0.43
▸ ALDH1A1 P00352 2/20 0.43
▸ HPGD P15428 2/20 0.43
▸ HSD17B10 Q99714 2/20 0.43
▸ TP53 P04637 1/20 0.43
▸ STAT1 P42224 1/20 0.43
▸ MTOR P42345 3/20 0.41
▸ RPTOR Q8N122 3/20 0.41
▸ MLST8 Q9BVC4 3/20 0.41
▸ MAPT P10636 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.38
▸ GPR119 Q8TDV5 8/20 0.37
▸ KDR P35968 2/20 0.35
▸ MEN1 O00255 1/20 0.35

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
SCHEMBL15031412 1.00 NPC1 (0.43) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL15032991 0.91 NPC1 (0.44) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL20372 0.90 NPC1 (0.44) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL15031404 0.90 NPC1 (0.44) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL15007050 0.90 MTOR (0.43) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL15007435 0.90 MTOR (0.43) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL15031417 0.88 KDM4E (0.42) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL20873 0.88 KDM4E (0.42) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL15031632 0.87 MTOR (0.42) NPC1SMN1; SMN2RAB9AKDM4ENFKB1
SCHEMBL15031638 0.87 MTOR (0.42) NPC1SMN1; SMN2RAB9AKDM4ENFKB1

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
EP-2608669-B1 NOVEL PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS MERCK SHARP & DOHME (US) 2016-06-22 — — EP disclosed
US-8883801-B2 Substituted pyrazolo[1,5-a]pyrimidines as mTOR inhibitors MERCK SHARP & DOHME CORP. (US) 2014-11-11 — — US disclosed
US-8883801-B2 Substituted pyrazolo[1,5-a]pyrimidines as mTOR inhibitors MERCK SHARP & DOHME CORP. (US) 2014-11-11 — — US disclosed
US-20130150362-A1 NOVEL PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS MERCK SHARP & DOHME CORP. (US) 2013-06-13 — — US disclosed
US-20130150362-A1 NOVEL PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS MERCK SHARP & DOHME CORP. (US) 2013-06-13 — — US disclosed
WO-2012027236-A1 NOVEL PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS SCHERING CORPORATION (US) 2012-03-01 — — 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 (1 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-20130150362-A1 NOVEL PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS MTOR, RPS6KA5, PAK5 NPC1 583/4885SMN1; SMN2 4341/4885RAB9A 349/4885

“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.