SCHEMBL4513101

SCHEMBL4513101

O=C(Nc1ccc(N2CCOCC2)cc1)N1CC(c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 1/20 0.51
PIK3CA P42336 2/20 0.50
MTOR P42345 2/20 0.50
NPC1 O15118 1/20 0.48
CFTR P13569 1/20 0.48
TYK2 P29597 1/20 0.47
TSHR P16473 1/20 0.46
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
MAPT P10636 4/20 0.45
ALDH1A1 P00352 4/20 0.45
LMNA P02545 1/20 0.44
HPGDS O60760 1/20 0.44
PDE9A O76083 2/20 0.43
PDE5A O76074 1/20 0.43
HPGD P15428 2/20 0.42
HTT P42858 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C9 P11712 1/20 0.42

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
SCHEMBL4520717 0.91 TSHR (0.49) MAPK1PIK3CAMTORNPC1TYK2
SCHEMBL4510948 0.90 TYK2 (0.53) MAPK1TYK2TSHRMEN1KMT2A
SCHEMBL4505069 0.89 TSHR (0.48) MAPK1PIK3CAMTORNPC1TYK2
SCHEMBL4502029 0.87 POLB (0.49) TYK2TSHRMEN1KMT2AMAPT
SCHEMBL4513098 0.85 PDE9A (0.51) PIK3CAMTORPDE9APDE5A
SCHEMBL4514570 0.85 PDE9A (0.61) NPC1TYK2TSHRMEN1KMT2A
SCHEMBL4512344 0.85 TYK2 (0.48) MAPK1TYK2TSHRMEN1KMT2A
SCHEMBL4511659 0.85 PDE9A (0.50) TYK2TSHRMEN1KMT2AALDH1A1
SCHEMBL4515391 0.85 TYK2 (0.46) MAPK1TYK2MEN1KMT2AMAPT
SCHEMBL4505445 0.85 TYK2 (0.46) MAPK1TYK2TSHRMEN1KMT2A

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-20090137549-A1 Novel compounds useful for the treatment of degenerative & inflamatory diseases GALAPAGOS NV (BE) 2009-05-28 US claimed
WO-2008055959-A1 NOVEL COMPOUNDS USEFUL FOR THE TREATMENT OF DEGENERATIVE & INFLAMMATORY DISEASES GALAPAGOS N.V. (BE) 2008-05-15 WO claimed
US-11166956-B2 Combinations of PDE1 inhibitors and NEP inhibitors INTRA-CELLULAR THERAPIES, INC. (US) 2021-11-09 US disclosed
US-20190275046-A1 NOVEL COMBINATION INTRA-CELLULAR THERAPIES, INC. (US) 2019-09-12 US disclosed
US-10285992-B2 Combinations of PDE1 inhibitors and NEP inhibitors and associated methods INTRA-CELLULAR THERAPIES, INC. (US) 2019-05-14 US disclosed
US-20160038494-A1 NOVEL COMBINATION INTRA-CELLULAR THERAPIES, INC. 2016-02-11 US disclosed
US-20090137549-A1 Novel compounds useful for the treatment of degenerative & inflamatory diseases GALAPAGOS NV (BE) 2009-05-28 US disclosed
WO-2008055959-A1 NOVEL COMPOUNDS USEFUL FOR THE TREATMENT OF DEGENERATIVE & INFLAMMATORY DISEASES GALAPAGOS N.V. (BE) 2008-05-15 WO 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 (5 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-20160038494-A1 NOVEL COMBINATION PDE5A, PDE2A, PDE3A MAPK1 242/4885PIK3CA 1305/4885MTOR 1892/4885
US-10285992-B2 Combinations of PDE1 inhibitors and NEP inhibitors and associated methods PDE5A, PDE3A, PDE2A MAPK1 171/4885PIK3CA 1346/4885MTOR 2336/4885
US-20090137549-A1 Novel compounds useful for the treatment of degenerative & inflamatory diseases PDE4A, PDE7B, PDE4B MAPK1 1550/4885PIK3CA 1201/4885MTOR 3171/4885
US-20190275046-A1 NOVEL COMBINATION PDE5A, PDE2A, PDE3A MAPK1 242/4885PIK3CA 1305/4885MTOR 1892/4885
US-11166956-B2 Combinations of PDE1 inhibitors and NEP inhibitors PDE5A, ECE1, PDE3A MAPK1 167/4885PIK3CA 1270/4885MTOR 2248/4885

“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.