SCHEMBL9900174

SCHEMBL9900174

COC[C@@H]1CCCN1c1cc(N=C=S)c([N+](=O)[O-])cc1Cl

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34
ROCK2 O75116 1/20 0.34
ROCK1 Q13464 1/20 0.34
CDC42BPB Q9Y5S2 1/20 0.34
ALDH1A1 P00352 3/20 0.34
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
LMNA P02545 1/20 0.33
CASP3 P42574 7/20 0.33
CASP7 P55210 7/20 0.33
CHRNB4 P30926 1/20 0.32
CHRNA3 P32297 1/20 0.32
CRHR1 P34998 1/20 0.32
DRD2 P14416 1/20 0.32
DRD3 P35462 1/20 0.32
KCNH2 Q12809 1/20 0.32

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
SCHEMBL9900175 1.00 MAPT (0.34) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL9899670 0.81 MAPT (0.54) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL9899672 0.81 MAPT (0.54) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL18110569 0.73 CHRNB4 (0.42) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL18110567 0.73 CHRNB4 (0.42) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL8075591 0.69 MAPT (0.48) MAPTCYP1A2CYP2C9CYP2C19ALDH1A1
SCHEMBL3996298 0.69 TSHR (0.39) CYP3A4ALDH1A1
SCHEMBL29512759 0.68 CYP1A2 (0.46) MAPTCYP1A2CYP2C9CYP2C19ALDH1A1
SCHEMBL6139045 0.67 CASP3 (0.35) ROCK2ROCK1CDC42BPBCASP3CASP7
SCHEMBL9899723 0.67 MAPT (0.57) MAPTCYP1A2CYP3A4CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2649052-B1 2-AMINOBENZIMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INT (DE) 2014-10-22 EP disclosed
EP-2649052-B1 2-AMINOBENZIMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INT (DE) 2014-10-22 EP disclosed
EP-2649052-A1 2 -AMINOBENZ IMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION Boehringer Ingelheim International GmbH (DE) 2013-10-16 EP disclosed
US-8466186-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-18 US disclosed
US-8466186-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-18 US disclosed
US-8466186-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-18 US disclosed
US-20120309738-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-06 US disclosed
US-20120309738-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-06 US disclosed
US-20120309738-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-06 US disclosed
WO-2012076974-A1 8-TRIAZOLYLXANTHINE DERIVATIVES, PROCESSES FOR THEIR PRODUCTION AND THEIR USE AS ADENOSINE RECEPTOR ANTAGONISTS LIFE & BRAIN GMBH (DE) 2012-06-14 WO disclosed
WO-2012076672-A1 2 -AMINOBENZ IMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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 (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-20120309738-A1 NOVEL COMPOUNDS PTGER1, PTGS1, PTGES MAPT 4308/4885CYP1A2 47/4885CYP3A4 372/4885

“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.