Sugi Predict

Sugi Predict / Compounds / SCHEMBL539116

SCHEMBL539116

SCHEMBL539116

NCc1ccc(-c2nc3ccnn3cc2-c2ccccc2)cc1

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ AKT1 P31749 11/20 0.49
▸ AKT2 P31751 5/20 0.49
▸ TAAR1 Q96RJ0 1/20 0.45
▸ BRAF P15056 1/20 0.43
▸ CYP2A6 P11509 1/20 0.38
▸ KLKB1 P03952 1/20 0.37
▸ KLK1 P06870 1/20 0.37
▸ ADRB2 P07550 1/20 0.37
▸ CSNK2A1 P68400 2/20 0.37
▸ KDM4E B2RXH2 1/20 0.37
▸ NPC1 O15118 1/20 0.37
▸ ALDH1A1 P00352 1/20 0.37
▸ TP53 P04637 1/20 0.37
▸ HPGD P15428 1/20 0.37
▸ SMN1; SMN2 Q16637 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37
▸ SGK1 O00141 1/20 0.36

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
SCHEMBL868418 0.79 TAAR1 (0.42) AKT1AKT2TAAR1KLKB1KLK1
SCHEMBL2976769 0.78 AKT1 (0.43) AKT1AKT2CYP2A6KDM4ENPC1
SCHEMBL868851 0.76 AKT1 (0.54) AKT1AKT2TAAR1KDM4EALDH1A1
SCHEMBL538219 0.76 AKT1 (0.59) AKT1AKT2
SCHEMBL867445 0.73 AKT1 (0.52) AKT1AKT2
SCHEMBL867476 0.71 AKT1 (0.43) AKT1AKT2TAAR1BRAFSGK1
SCHEMBL24113587 0.70 PDE10A (0.42) KDM4ENPC1ALDH1A1TP53HPGD
SCHEMBL2968326 0.70 AKT1 (0.39) AKT1AKT2CYP2A6KDM4ENPC1
SCHEMBL5946613 0.69 MEN1 (0.45) AKT1AKT2CYP2A6KDM4EALDH1A1
SCHEMBL5362598 0.68 TAAR1 (0.77) TAAR1CYP2A6ADRB2CSNK2A1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120077810-A1 Inhibitors Of AKT Activity MERCK SHARP & DOHME LLC 2012-03-29 — — US claimed
US-8691825-B2 Inhibitors of AKT activity MERCK SHARP & DOHME CORP. (US) 2014-04-08 — — US disclosed
US-8691825-B2 Inhibitors of AKT activity MERCK SHARP & DOHME CORP. (US) 2014-04-08 — — US disclosed
US-20120077810-A1 Inhibitors Of AKT Activity MERCK SHARP & DOHME LLC 2012-03-29 — — US disclosed
US-20120077810-A1 Inhibitors Of AKT Activity MERCK SHARP & DOHME LLC 2012-03-29 — — US disclosed
US-20120077810-A1 Inhibitors Of AKT Activity MERCK SHARP & DOHME LLC 2012-03-29 — — US disclosed
EP-2413932-A1 INHIBITORS OF AKT ACTIVITY Merck Sharp & Dohme Corp. (US) 2012-02-08 — — EP disclosed
WO-2010114780-A1 INHIBITORS OF AKT ACTIVITY MERCK SHARP & DOHME CORP. (US) 2010-10-07 — — WO disclosed
WO-2010114780-A1 INHIBITORS OF AKT ACTIVITY MERCK SHARP & DOHME CORP. (US) 2010-10-07 — — 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-20120077810-A1 Inhibitors Of AKT Activity PIK3CA, PIK3CD, PIK3CB AKT1 11/4885AKT2 7/4885TAAR1 4818/4885

“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.