SCHEMBL127654

SCHEMBL127654

COc1c(CO)ccc2c(CCc3ccc(-c4ccccc4)cc3)c3[n+](cc12)CCc1c-3ccc2c1OCO2

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 11/20 0.42
COL1A1 P02452 2/20 0.34
KDM4E B2RXH2 1/20 0.34
MEN1 O00255 1/20 0.34
KDM1A O60341 1/20 0.34
ALDH1A1 P00352 1/20 0.34
LMNA P02545 1/20 0.34
POLB P06746 1/20 0.34
MAPT P10636 1/20 0.34
HPGD P15428 1/20 0.34
KMT2A Q03164 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
SAE1 Q9UBE0 1/20 0.34
UBA2 Q9UBT2 1/20 0.34
BAD Q92934 2/20 0.33
ACHE P22303 2/20 0.33
BCHE P06276 1/20 0.32
PREP P48147 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
SCHEMBL128826 0.80 BAD (0.36) P2RX7KDM4EMEN1ALDH1A1LMNA
SCHEMBL128829 0.79 HTR2A (0.39) MEN1ALDH1A1LMNAPOLBMAPT
SCHEMBL129785 0.73 ACHE (0.43) KDM4EMEN1KDM1AALDH1A1LMNA
SCHEMBL129789 0.71 CYP1B1 (0.47) KDM4EMEN1KDM1AALDH1A1LMNA
SCHEMBL18297403 0.70 P2RX7 (0.78) P2RX7COL1A1MEN1KDM1AALDH1A1
Iodide SCHEMBL917204 0.69 P2RX7 (0.78) P2RX7COL1A1MEN1KDM1AALDH1A1
SCHEMBL194916 0.69 KMT2A (0.47) P2RX7MEN1ALDH1A1LMNAPOLB
SCHEMBL129791 0.67 ACHE (0.41) KDM4EMEN1KDM1AALDH1A1LMNA
SCHEMBL18297413 0.66 P2RX7 (0.77) P2RX7COL1A1MEN1KDM1AALDH1A1
SCHEMBL18297416 0.66 P2RX7 (0.77) P2RX7COL1A1MEN1KDM1AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9227966-B2 Antimicrobial agents RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2016-01-05 US disclosed
US-20140315939-A1 ANTIMICROBIAL AGENTS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2014-10-23 US disclosed
US-20120059026-A1 ANTIMICROBIAL AGENTS UNIVERSITY OF MEDICINE AND DENTISTRY OF NEW JERSEY (US) 2012-03-08 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 (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-20120059026-A1 ANTIMICROBIAL AGENTS ZYX, Q6ZSR9, ZC3HAV1L P2RX7 2880/4885COL1A1 2940/4885KDM4E 2001/4885
US-20140315939-A1 ANTIMICROBIAL AGENTS ZYX, Q6ZSR9, ZC3HAV1L P2RX7 2784/4885COL1A1 3257/4885KDM4E 1992/4885

“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.