SCHEMBL12045754

SCHEMBL12045754

O=c1ccn(-c2ccc(-n3cc(F)cn3)cc2F)nc1-c1ccnn1-c1ccccc1

nearest known ligand 0.55

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PDE10A Q9Y233 17/20 0.55
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
ALDH1A1 P00352 1/20 0.40
HTT P42858 1/20 0.39

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
SCHEMBL9981019 0.91 PDE10A (0.53) PDE10ACYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL12045753 0.91 PDE10A (0.53) PDE10AHTT
SCHEMBL9981436 0.89 PDE10A (0.55) PDE10ACYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL9981349 0.88 PDE10A (0.53) PDE10A
SCHEMBL12045694 0.87 PDE10A (0.57) PDE10ACYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL519509 0.87 PDE10A (0.59) PDE10ACYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL9981165 0.86 PDE10A (0.56) PDE10ACYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL9981146 0.85 PDE10A (0.58) PDE10ACYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL12045755 0.84 PDE10A (0.56) PDE10ACYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL9981359 0.83 PDE10A (0.53) PDE10ACYP1A2CYP3A4CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8940758-B2 Fused heterocyclic compounds TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-01-27 US disclosed
US-8846713-B2 Fused heterocyclic compounds as phosphodiesterases (PDEs) inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-09-30 US disclosed
US-8846713-B2 Fused heterocyclic compounds as phosphodiesterases (PDEs) inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-09-30 US disclosed
US-8846713-B2 Fused heterocyclic compounds as phosphodiesterases (PDEs) inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-09-30 US disclosed
US-20130303553-A1 FUSED HETEROCYCLIC COMPOUNDS TAKEDA PHARMACEUTICAL (JP) 2013-11-14 US disclosed
US-8563575-B2 Fused heterocyclic compounds TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-10-22 US disclosed
US-8563575-B2 Fused heterocyclic compounds TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-10-22 US disclosed
US-20130172328-A1 FUSED HETEROCYCLIC COMPOUNDS AS PHOSPHODIESTERASES (PDES) INHIBITORS CROSSWING INC. (CA) 2013-07-04 US disclosed
US-20130172328-A1 FUSED HETEROCYCLIC COMPOUNDS AS PHOSPHODIESTERASES (PDES) INHIBITORS CROSSWING INC. (CA) 2013-07-04 US disclosed
US-20130172328-A1 FUSED HETEROCYCLIC COMPOUNDS AS PHOSPHODIESTERASES (PDES) INHIBITORS CROSSWING INC. (CA) 2013-07-04 US disclosed
US-20110319394-A1 FUSED HETEROCYCLIC COMPOUNDS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-12-29 US disclosed
US-20110319394-A1 FUSED HETEROCYCLIC COMPOUNDS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-12-29 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 (3 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-20130172328-A1 FUSED HETEROCYCLIC COMPOUNDS AS PHOSPHODIESTERASES (PDES) INHIBITORS PDE3A, PDE5A, PDE2A PDE10A 13/4885CYP1A2 181/4885CYP3A4 757/4885
US-20110319394-A1 FUSED HETEROCYCLIC COMPOUNDS PDE5A, PDE2A, PDE3A PDE10A 12/4885CYP1A2 155/4885CYP3A4 463/4885
US-20130303553-A1 FUSED HETEROCYCLIC COMPOUNDS PDE5A, PDE2A, PDE3A PDE10A 12/4885CYP1A2 155/4885CYP3A4 463/4885

“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.