SCHEMBL3102323

SCHEMBL3102323

COc1cc(C)c(S(=O)(=O)N2CCc3onc(C(=O)N4CCC5(CC4)CCN(c4ccncc4)CC5)c3C2)c(C)c1

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 9/20 0.50
CYP2D6 P10635 9/20 0.50
CYP1A2 P05177 5/20 0.50
CYP2C9 P11712 7/20 0.49
TSHR P16473 6/20 0.49
ALDH1A1 P00352 4/20 0.49
SMN1; SMN2 Q16637 3/20 0.49
CYP2C19 P33261 2/20 0.49
LMNA P02545 1/20 0.49
HPGD P15428 1/20 0.49
HIF1A Q16665 3/20 0.43
MAPK1 P28482 1/20 0.41
KMT2A Q03164 1/20 0.41
ITGB3 P05106 2/20 0.40
ITGA2B P08514 2/20 0.40
TP53 P04637 1/20 0.40
MAPT P10636 1/20 0.40
KDM4E B2RXH2 1/20 0.40

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
SCHEMBL3102831 0.83 CYP2D6 (0.50) CYP3A4CYP2D6CYP1A2CYP2C9TSHR
Hydrochloric Acid SCHEMBL3088615 0.82 CYP2D6 (0.49) CYP3A4CYP2D6CYP1A2CYP2C9TSHR
SCHEMBL13151408 0.81 CYP3A4 (0.58) CYP3A4CYP2D6CYP1A2CYP2C9TSHR
SCHEMBL3084232 0.80 CYP3A4 (0.50) CYP3A4CYP2D6CYP1A2CYP2C9TSHR
SCHEMBL3087962 0.79 ALDH1A1 (0.39) TSHRALDH1A1SMN1; SMN2LMNAHPGD
SCHEMBL3096506 0.79 CYP3A4 (0.52) CYP3A4CYP2D6CYP1A2CYP2C9TSHR
SCHEMBL3088128 0.78 CYP3A4 (0.61) CYP3A4CYP2D6CYP1A2CYP2C9TSHR
SCHEMBL3096365 0.77 CYP3A4 (0.51) CYP3A4CYP2D6CYP1A2CYP2C9TSHR
SCHEMBL3092269 0.76 HSP90AA1 (0.49) CYP3A4TSHRALDH1A1SMN1; SMN2LMNA
SCHEMBL3078096 0.76 CYP2D6 (0.47) CYP3A4CYP2D6CYP1A2CYP2C9TSHR

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
EP-2393812-B1 SUBSTITUTED SPIROAMIDES AS B1R-MODULATORS GRUENENTHAL GMBH (DE) 2013-07-03 EP claimed
EP-2393812-B1 SUBSTITUTED SPIROAMIDES AS B1R-MODULATORS GRUENENTHAL GMBH (DE) 2013-07-03 EP disclosed
US-8357717-B2 Spiro group-containing amide compounds having bradykinin 1 receptor (B1R) activity GRUENENTHAL GMBH (DE) 2013-01-22 US disclosed
US-8357717-B2 Spiro group-containing amide compounds having bradykinin 1 receptor (B1R) activity GRUENENTHAL GMBH (DE) 2013-01-22 US disclosed
US-8357717-B2 Spiro group-containing amide compounds having bradykinin 1 receptor (B1R) activity GRUENENTHAL GMBH (DE) 2013-01-22 US disclosed
US-20100234340-A1 Substituted Spiroamide Compounds GRUENENTHAL GMBH (DE) 2010-09-16 US disclosed
US-20100234340-A1 Substituted Spiroamide Compounds GRUENENTHAL GMBH (DE) 2010-09-16 US disclosed
US-20100234340-A1 Substituted Spiroamide Compounds GRUENENTHAL GMBH (DE) 2010-09-16 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-20100234340-A1 Substituted Spiroamide Compounds BDKRB1, BDKRB2, AVPR1B CYP3A4 1215/4885CYP2D6 950/4885CYP1A2 1392/4885

“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.