SCHEMBL642412

SCHEMBL642412

CCCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 5/20 1.00
KCNH2 Q12809 3/20 1.00
F2 P00734 13/20 0.87
PRSS1 P07477 2/20 0.87
F9 P00740 1/20 0.73
F10 P00742 1/20 0.73
PLAT P00750 1/20 0.73
F11 P03951 1/20 0.73
KLKB1 P03952 1/20 0.73
F7 P08709 1/20 0.73
TBXA2R P21731 1/20 0.73
PRSS3 P35030 1/20 0.73
F12 P00748 1/20 0.40
MASP2 O00187 1/20 0.37

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
SCHEMBL642413 1.00 CYP3A4 (1.00) CYP3A4KCNH2F2PRSS1F9
SCHEMBL642372 0.96 CYP3A4 (1.00) CYP3A4KCNH2F2PRSS1F9
SCHEMBL642373 0.96 CYP3A4 (1.00) CYP3A4KCNH2F2PRSS1F9
Azd-8165 SCHEMBL642430 0.93 F2 (1.00) CYP3A4KCNH2F2PRSS1F9
Azd-8165 SCHEMBL31142527 0.93 F2 (1.00) CYP3A4KCNH2F2PRSS1F9
Azd-8165 SCHEMBL642431 0.93 F2 (1.00) CYP3A4KCNH2F2PRSS1F9
SCHEMBL641929 0.91 F2 (0.87) CYP3A4KCNH2F2PRSS1F9
SCHEMBL641928 0.91 F2 (0.87) CYP3A4KCNH2F2PRSS1F9
SCHEMBL10053371 0.91 F2 (0.87) CYP3A4KCNH2F2PRSS1F9
SCHEMBL642755 0.90 F2 (0.86) CYP3A4KCNH2F2PRSS1F9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2011525487-A 2011-09-22 JP claimed
US-20110130432-A1 Heterocyclic Carboxamides For Use As Thrombin Inhibitors ASTRAZENECA AB (SE) 2011-06-02 US claimed
EP-2321301-A1 NEW HETEROCYCLIC CARBOXAMIDES FOR USE AS THROMBIN INHIBITORS AstraZeneca AB (SE) 2011-05-18 EP claimed
WO-2009157860-A1 NEW HETEROCYCLIC CARBOXAMIDES FOR USE AS THROMBIN INHIBITORS ASTRAZENECA AB (SE) 2009-12-30 WO claimed
US-8119673-B2 Compounds 148 ASTRAZENECA AB (SE) 2012-02-21 US disclosed
US-8119673-B2 Compounds 148 ASTRAZENECA AB (SE) 2012-02-21 US disclosed
US-8119673-B2 Compounds 148 ASTRAZENECA AB (SE) 2012-02-21 US disclosed
US-20110130432-A1 Heterocyclic Carboxamides For Use As Thrombin Inhibitors ASTRAZENECA AB (SE) 2011-06-02 US disclosed
US-20110130432-A1 Heterocyclic Carboxamides For Use As Thrombin Inhibitors ASTRAZENECA AB (SE) 2011-06-02 US disclosed
US-20110130432-A1 Heterocyclic Carboxamides For Use As Thrombin Inhibitors ASTRAZENECA AB (SE) 2011-06-02 US disclosed
US-20090318517-A1 Novel Compounds 148 ASTRAZENECA AB (SE) 2009-12-24 US disclosed
US-20090318517-A1 Novel Compounds 148 ASTRAZENECA AB (SE) 2009-12-24 US disclosed
US-20090318517-A1 Novel Compounds 148 ASTRAZENECA AB (SE) 2009-12-24 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-20110130432-A1 Heterocyclic Carboxamides For Use As Thrombin Inhibitors TFPI, TFPI2, SPINT2 CYP3A4 222/4885KCNH2 4232/4885F2 19/4885
US-20090318517-A1 Novel Compounds 148 SERPINB1, SPINT2, TFPI CYP3A4 286/4885KCNH2 4715/4885F2 32/4885

“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.