Sugi Predict

Sugi Predict / Compounds / SCHEMBL1224951

SCHEMBL1224951

SCHEMBL1224951

CCOC(=O)[C@@H](CC(F)(F)CC1CC1)N=C(c1ccccc1)c1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ AAK1 Q2M2I8 1/20 0.46
▸ KMT2A Q03164 3/20 0.39
▸ MEN1 O00255 2/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ POLB P06746 1/20 0.37
▸ NPSR1 Q6W5P4 1/20 0.37
▸ SMN1; SMN2 Q16637 2/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ MAPT P10636 1/20 0.35
▸ ACHE P22303 3/20 0.35
▸ BCHE P06276 2/20 0.35
▸ SLC6A2 P23975 3/20 0.34
▸ SLC6A3 Q01959 3/20 0.34
▸ SLC6A4 P31645 2/20 0.34
▸ TSHR P16473 1/20 0.34
▸ PIN1 Q13526 1/20 0.34
▸ CHRM5 P08912 1/20 0.33
▸ CHRM1 P11229 1/20 0.33
▸ CNR2 P34972 1/20 0.33
▸ CES2 O00748 1/20 0.33

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
SCHEMBL1224953 1.00 AAK1 (0.46) AAK1KMT2AMEN1NPC1POLB
SCHEMBL1226112 0.86 AAK1 (0.43) AAK1KMT2AMEN1NPSR1ALDH1A1
SCHEMBL1226115 0.86 AAK1 (0.43) AAK1KMT2AMEN1NPSR1ALDH1A1
SCHEMBL1226113 0.86 AAK1 (0.43) AAK1KMT2AMEN1NPSR1ALDH1A1
SCHEMBL25383775 0.83 AAK1 (0.52) AAK1KMT2AMEN1NPC1POLB
SCHEMBL1688571 0.83 AAK1 (0.57) AAK1KMT2AMEN1NPC1POLB
SCHEMBL28269203 0.82 MEN1 (0.44) AAK1KMT2AMEN1NPC1SMN1; SMN2
SCHEMBL1068082 0.82 AAK1 (0.56) AAK1KMT2AMEN1NPC1POLB
SCHEMBL1064740 0.77 MEN1 (0.43) AAK1KMT2AMEN1NPC1SMN1; SMN2
SCHEMBL28269226 0.77 AAK1 (0.74) AAK1KMT2AMEN1NPC1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8324417-B2 Process for the preparation of (S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid and alkyl esters and acid salts thereof VIROBAY, INC. (US) 2012-12-04 — — US claimed
US-20110046406-A1 PROCESS FOR THE PREPARATION OF (S)-2-AMINO-5-CYCLOPROPYL-4,4-DIFLUOROPENTANOIC ACID AND ALKYL ESTERS AND ACID SALTS THEREOF VIROBAY, INC. (US) 2011-02-24 — — US claimed
US-8324417-B2 Process for the preparation of (S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid and alkyl esters and acid salts thereof VIROBAY, INC. (US) 2012-12-04 — — US disclosed
US-20110046406-A1 PROCESS FOR THE PREPARATION OF (S)-2-AMINO-5-CYCLOPROPYL-4,4-DIFLUOROPENTANOIC ACID AND ALKYL ESTERS AND ACID SALTS THEREOF VIROBAY, INC. (US) 2011-02-24 — — 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 (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-20110046406-A1 PROCESS FOR THE PREPARATION OF (S)-2-AMINO-5-CYCLOPROPYL-4,4-DIFLUOROPENTANOIC ACID AND ALKYL ESTERS AND ACID SALTS THEREOF DNPEP, CTRL, CTSS AAK1 1682/4885KMT2A 2445/4885MEN1 4193/4885

“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.