Sugi Predict

Sugi Predict / Compounds / SCHEMBL952688

SCHEMBL952688

SCHEMBL952688

CCn1cc(-c2nc(-c3ccccc3)c(-c3nnc[nH]3)s2)c(C)n1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ COMT P21964 2/20 0.36
▸ KDM4E B2RXH2 7/20 0.36
▸ ALDH1A1 P00352 7/20 0.36
▸ HPGD P15428 6/20 0.36
▸ FABP4 P15090 2/20 0.35
▸ RECQL P46063 1/20 0.35
▸ LMNA P02545 3/20 0.35
▸ TRPM8 Q7Z2W7 2/20 0.34
▸ CDC7 O00311 2/20 0.34
▸ DBF4 Q9UBU7 2/20 0.34
▸ PTGS2 P35354 1/20 0.32
▸ CYP1A2 P05177 2/20 0.32
▸ CYP2C9 P11712 2/20 0.32
▸ RAB9A P51151 2/20 0.32
▸ SMN1; SMN2 Q16637 2/20 0.32
▸ NPC1 O15118 1/20 0.32
▸ CASP1 P29466 1/20 0.32
▸ CASP7 P55210 1/20 0.32
▸ ATM Q13315 1/20 0.32
▸ HSD17B10 Q99714 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
SCHEMBL6842728 0.82 KDM4E (0.37) COMTKDM4EALDH1A1HPGDFABP4
SCHEMBL956236 0.76 IGF1R (0.35) COMTKDM4EALDH1A1HPGDLMNA
SCHEMBL953577 0.74 CDC7 (0.50) KDM4EALDH1A1HPGDRECQLTRPM8
SCHEMBL6842718 0.74 KDM5B (0.32) KDM4EALDH1A1LMNACDC7DBF4
SCHEMBL12918375 0.72 AKT1 (0.33) FABP4
SCHEMBL956294 0.72 CDC7 (0.52) KDM4EALDH1A1HPGDRECQLLMNA
SCHEMBL952215 0.72 ALDH1A1 (0.41) KDM4EALDH1A1HPGDLMNACYP1A2
SCHEMBL6842781 0.72 AKT1 (0.38) KDM4ELMNACDC7DBF4RAB9A
SCHEMBL952536 0.72 — —
Hydrochloric Acid SCHEMBL952112 0.71 ALDH1A1 (0.41) KDM4EALDH1A1HPGDLMNACYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9139589-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-09-22 — — US disclosed
US-9139589-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-09-22 — — US disclosed
US-9090601-B2 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-07-28 — — US disclosed
US-9090601-B2 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-07-28 — — US disclosed
EP-2391619-A1 HETEROARYLS AND THEIR USE AS PI3K INHIBITORS Millennium Pharmaceuticals, Inc. (US) 2011-12-07 — — EP disclosed
US-20110003807-A1 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 — — US disclosed
US-20110003807-A1 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 — — US disclosed
US-20110003806-A1 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 — — US disclosed
US-20110003806-A1 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 — — US disclosed
WO-2010090716-A1 HETEROARYLS AND THEIR USE AS PI3K INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2010-08-12 — — 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-20110003807-A1 Thiazole derivatives MTOR, RICTOR, AKT2 COMT 2155/4885KDM4E 1981/4885ALDH1A1 1687/4885
US-20110003806-A1 Heteroaryls and uses thereof RICTOR, MTOR, AKT1S1 COMT 1749/4885KDM4E 2304/4885ALDH1A1 728/4885

“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.