SCHEMBL2129593

SCHEMBL2129593

N#C[C@H](CC(=O)O)NCc1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CTSC P53634 5/20 0.48
MCL1 Q07820 1/20 0.46
GAA P10253 1/20 0.43
MAPT P10636 1/20 0.43
CPA1 P15085 2/20 0.42
CPB1 P15086 1/20 0.42
CPA3 P15088 1/20 0.42
CPB2 Q96IY4 1/20 0.42
ACP3 P15309 3/20 0.41
LMNA P02545 2/20 0.40
ALDH1A1 P00352 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
PLIN1 O60240 1/20 0.40
PLIN5 Q00G26 1/20 0.40
ABHD5 Q8WTS1 1/20 0.40
MEP1B Q16820 1/20 0.40

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
SCHEMBL8399378 0.85 GAA (0.44) MCL1GAAMAPTCPA1CPB1
SCHEMBL24019759 0.77 SIGMAR1 (0.47) CTSCMCL1MAPTSMN1; SMN2
SCHEMBL9779725 0.77 SIGMAR1 (0.43) CTSCMCL1MAPTACP3SMN1; SMN2
Hydrochloric Acid SCHEMBL9676562 0.76 CYP3A4 (0.44) CTSCMCL1MAPTACP3SMN1; SMN2
SCHEMBL18762531 0.75 CTSC (0.44) CTSCMCL1MAPTLMNAALDH1A1
SCHEMBL7418478 0.74 TACR1 (0.55)
SCHEMBL4849306 0.74 SIGMAR1 (0.61) GAAMAPTALDH1A1SMN1; SMN2
SCHEMBL60484 0.74 GAA (0.62) GAAMAPTCPA1CPB1CPA3
SCHEMBL2852187 0.74 SIGMAR1 (0.61) GAAMAPTALDH1A1SMN1; SMN2
SCHEMBL31267566 0.74 GAA (0.62) GAAMAPTCPA1CPB1CPA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120101053-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS FOR THE TREATMENT OF VARIOUS DISEASES MERCK CANADA INC. (CA) 2012-04-26 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-20120101053-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS FOR THE TREATMENT OF VARIOUS DISEASES CTSL, CTSS, CTSZ CTSC 13/4885MCL1 2048/4885GAA 91/4885

“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.