SCHEMBL4770735

SCHEMBL4770735

COc1ccc(C#Cc2cnccc2C=O)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APP P05067 2/20 0.42
ERN1 O75460 2/20 0.41
ATM Q13315 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
ALDH1A1 P00352 3/20 0.39
CYP2A6 P11509 2/20 0.39
CYP1A2 P05177 4/20 0.38
CYP2C9 P11712 4/20 0.38
CYP2C19 P33261 4/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
KDM4E B2RXH2 1/20 0.38
NPC1 O15118 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
HPGD P15428 1/20 0.38
RAB9A P51151 1/20 0.38
LMNA P02545 2/20 0.38
KCNH2 Q12809 1/20 0.38
PDE4D Q08499 1/20 0.37

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
SCHEMBL4769304 0.82 APP (0.43) APPL3MBTL1CYP1A2CYP2C9CYP2C19
SCHEMBL30134856 0.79 ALDH1A1 (0.53) APPERN1ATMTDP1L3MBTL1
SCHEMBL312237 0.79 ALDH1A1 (0.53) APPERN1ATMTDP1L3MBTL1
SCHEMBL4766762 0.77 APP (0.45) APPALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL29581194 0.76 HAO1 (0.45) APPTDP1L3MBTL1ALDH1A1CYP1A2
SCHEMBL22189805 0.76 HAO1 (0.45) APPTDP1L3MBTL1ALDH1A1CYP1A2
SCHEMBL9881727 0.76 ERN1 (0.51) APPERN1ATMTDP1L3MBTL1
SCHEMBL22189574 0.75 LMNA (0.55) APPL3MBTL1ALDH1A1CYP1A2CYP2C9
SCHEMBL2524456 0.74 APP (0.61) APPTDP1L3MBTL1ALDH1A1CYP1A2
SCHEMBL30479910 0.73 SLC22A12 (0.49) ERN1ALDH1A1CYP2A6CYP1A2CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1020445-B1 FUSED PYRIDINE DERIVATIVES EISAI R&D MAN CO LTD (JP) 2008-08-13 EP disclosed
US-6875761-B2 Certain 1,3-disubstituted isoquinoline derivatives EISAI CO., LTD. (JP) 2005-04-05 US disclosed
US-20040204421-A1 Certain 1,3-disubstituted isoquinoline derivatives EISAI CO., LTD. 2004-10-14 US disclosed
US-6790844-B2 MUSCLE RELAXANTS; ANTISEROTONINE AGENT EISAI CO., LTD (JP) 2004-09-14 US disclosed
US-20020013460-A1 Condensed pyridine compound EISAI CO., LTD 2002-01-31 US disclosed
US-6340759-B1 ANTISPASMODIC AGENTS EISAI CO., LTD. (JP) 2002-01-22 US disclosed
EP-1020445-A1 FUSED PYRIDINE DERIVATIVES Eisai Co., Ltd. (JP) 2000-07-19 EP 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-20020013460-A1 Condensed pyridine compound MUSK, HTR1A, PAX3 APP 4112/4885ERN1 4206/4885ATM 2092/4885
US-20040204421-A1 Certain 1,3-disubstituted isoquinoline derivatives MUSK, HTR1A, RYR1 APP 4602/4885ERN1 4000/4885ATM 1791/4885

“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.