SCHEMBL12208780

SCHEMBL12208780

N[C@@H]1CC1Nc1nc(N2CCC(c3ccc(Cl)cc3)CC2)nc2c1[S+]([O-])CC2

nearest known ligand 0.35

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CHIT1 Q13231 2/20 0.35
▸ CHIA Q9BZP6 2/20 0.35
▸ HTR3A P46098 1/20 0.32
▸ PAK4 O96013 4/20 0.32
▸ PAK1 Q13153 2/20 0.32
▸ SCN9A Q15858 1/20 0.31
▸ DRD2 P14416 1/20 0.31

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
SCHEMBL15088390 1.00 CHIT1 (0.35) CHIT1CHIAHTR3APAK4PAK1
SCHEMBL15088377 1.00 CHIT1 (0.35) CHIT1CHIAHTR3APAK4PAK1
SCHEMBL15800089 1.00 CHIT1 (0.35) CHIT1CHIAHTR3APAK4PAK1
SCHEMBL972213 1.00 CHIT1 (0.35) CHIT1CHIAHTR3APAK4PAK1
SCHEMBL12921440 1.00 CHIT1 (0.35) CHIT1CHIAHTR3APAK4PAK1
SCHEMBL12921348 0.91 — —
SCHEMBL12948470 0.91 — —
SCHEMBL12921347 0.91 — —
SCHEMBL12210438 0.88 CHIT1 (0.35) CHIT1CHIAHTR3ASCN9ADRD2
SCHEMBL15956253 0.85 GRM5 (0.32) CHIT1CHIASCN9ADRD2

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-8754073-B2 Substituted piperazino-dihydrothienopyrimidines BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-17 — — US disclosed
EP-2380891-A1 Substituted piperidino-dihydrothienopyrimidines BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-26 — — EP disclosed
US-20110021501-A1 SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-01-27 — — 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-20110021501-A1 SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES DPYD, P2RX1, P2RX5 CHIT1 2457/4885CHIA 3035/4885HTR3A 3216/4885

“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.

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