SCHEMBL12879767

SCHEMBL12879767

C[C@H]1CN(c2ccc(Cl)cc2)CCN1c1nc2c(c(N[C@H]3CCC(=O)N(C)C3)n1)[S+]([O-])CC2

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.36
▸ CYP2D6 P10635 1/20 0.36
▸ GSK3B P49841 1/20 0.36
▸ HSD11B1 P28845 1/20 0.34
▸ GFER P55789 1/20 0.33
▸ SRD5A1 P18405 1/20 0.33
▸ KAT2B Q92831 3/20 0.32
▸ MAPT P10636 2/20 0.32
▸ MEN1 O00255 1/20 0.32
▸ MAPK1 P28482 1/20 0.32
▸ KMT2A Q03164 1/20 0.32
▸ HDAC1 Q13547 1/20 0.30
▸ HDAC8 Q9BY41 1/20 0.30
▸ HDAC6 Q9UBN7 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
SCHEMBL12879546 0.93 IL1B (0.31) —
SCHEMBL588463 0.91 SRD5A1 (0.35) CYP1A2GFERSRD5A1KAT2BMAPT
SCHEMBL589890 0.91 SRD5A1 (0.35) CYP1A2GFERSRD5A1KAT2BMAPT
SCHEMBL8049914 0.86 HSD11B1 (0.35) CYP1A2CYP2D6GSK3BHSD11B1MAPT
SCHEMBL16503382 0.85 SRD5A1 (0.32) SRD5A1
SCHEMBL15107335 0.85 SRD5A1 (0.32) SRD5A1
SCHEMBL1204007 0.85 SRD5A1 (0.34) SRD5A1
SCHEMBL12879719 0.85 SRD5A1 (0.34) SRD5A1
SCHEMBL12879787 0.85 SRD5A1 (0.34) SRD5A1
SCHEMBL8057139 0.83 SRD5A1 (0.31) SRD5A1

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-9090626-B2 Piperazino-dihydrothienopyrimidine derivatives BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-28 — — US disclosed
US-9090626-B2 Piperazino-dihydrothienopyrimidine derivatives BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-28 — — US disclosed
US-20130274264-A1 PIPERAZINO-DIHYDROTHIENOPYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-17 — — US disclosed
US-20130274264-A1 PIPERAZINO-DIHYDROTHIENOPYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-17 — — US disclosed
US-8486948-B2 Piperazinodihydrothienopyrimidine derivatives BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-07-16 — — US disclosed
US-8486948-B2 Piperazinodihydrothienopyrimidine derivatives BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-07-16 — — US disclosed
US-20110046096-A1 NOVEL PIPERAZINO-DIHYDROTHIENOPYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-02-24 — — US disclosed
US-20110046096-A1 NOVEL PIPERAZINO-DIHYDROTHIENOPYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-02-24 — — 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 (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-20110046096-A1 NOVEL PIPERAZINO-DIHYDROTHIENOPYRIMIDINE DERIVATIVES DPYD, PRDX5, PRDX1 CYP1A2 907/4885CYP2D6 91/4885GSK3B 3636/4885
US-20130274264-A1 PIPERAZINO-DIHYDROTHIENOPYRIMIDINE DERIVATIVES PDE4A, PDE12, PDE4B CYP1A2 272/4885CYP2D6 45/4885GSK3B 2324/4885

“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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