SCHEMBL3566002

SCHEMBL3566002

CN(C)CCNCC1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)CC1

nearest known ligand 0.34

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
APP P05067 2/20 0.34
MAPT P10636 2/20 0.34
JAK2 O60674 2/20 0.34
KDM4E B2RXH2 1/20 0.33
MEN1 O00255 1/20 0.33
ALDH1A1 P00352 1/20 0.33
GFER P55789 1/20 0.33
KMT2A Q03164 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
SYK P43405 2/20 0.31
MDM2 Q00987 1/20 0.31
ATM Q13315 1/20 0.31
KDR P35968 1/20 0.31
CDK14 O94921 1/20 0.30
CCNY Q8ND76 1/20 0.30
AKT2 P31751 1/20 0.30

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
SCHEMBL3566004 1.00 APP (0.34) APPMAPTJAK2KDM4EMEN1
Trifluoroacetic Acid SCHEMBL4694994 0.94 CDK14 (0.38) APPMAPTJAK2KDM4EMEN1
Trifluoroacetic Acid SCHEMBL3572477 0.94 CDK14 (0.38) APPMAPTJAK2KDM4EMEN1
Trifluoroacetic Acid SCHEMBL3572482 0.94 CDK14 (0.38) APPMAPTJAK2KDM4EMEN1
SCHEMBL3568251 0.89 ALDH1A1 (0.35) APPMAPTJAK2KDM4EMEN1
SCHEMBL3568247 0.89 ALDH1A1 (0.35) APPMAPTJAK2KDM4EMEN1
SCHEMBL3566529 0.88 MAPT (0.35) APPMAPTJAK2MEN1ALDH1A1
SCHEMBL3566532 0.88 MAPT (0.35) APPMAPTJAK2MEN1ALDH1A1
SCHEMBL3564164 0.87 TP53 (0.36) MAPTKDM4EALDH1A1ATM
SCHEMBL3564160 0.87 TP53 (0.36) MAPTKDM4EALDH1A1ATM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7713994-B2 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo,1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihyro-3 (2H)-isoquinolones and methods of use thereof WYETH LLC (US) 2010-05-11 US claimed
US-20080085890-A1 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo-1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihydro-3 (2H)-isoquinolones and methods of use thereof WYETH (US) 2008-04-10 US claimed
US-7713994-B2 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo,1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihyro-3 (2H)-isoquinolones and methods of use thereof WYETH LLC (US) 2010-05-11 US disclosed
US-7713994-B2 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo,1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihyro-3 (2H)-isoquinolones and methods of use thereof WYETH LLC (US) 2010-05-11 US disclosed
US-7713994-B2 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo,1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihyro-3 (2H)-isoquinolones and methods of use thereof WYETH LLC (US) 2010-05-11 US disclosed
US-20080085890-A1 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo-1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihydro-3 (2H)-isoquinolones and methods of use thereof WYETH (US) 2008-04-10 US disclosed
US-20080085890-A1 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo-1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihydro-3 (2H)-isoquinolones and methods of use thereof WYETH (US) 2008-04-10 US disclosed
US-20080085890-A1 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo-1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihydro-3 (2H)-isoquinolones and methods of use thereof WYETH (US) 2008-04-10 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-20080085890-A1 Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo-1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihydro-3 (2H)-isoquinolones and methods of use thereof SULT1E1, RECQL, HAX1 APP 4705/4885MAPT 4095/4885JAK2 260/4885

“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.