SCHEMBL9891895

SCHEMBL9891895

CC(C)C(=O)Nc1nc(C(C)(C)C)c(C#N)s1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.44
GAA P10253 1/20 0.44
CYP2C9 P11712 1/20 0.44
RXFP1 Q9HBX9 1/20 0.44
MYC P01106 1/20 0.44
WDR5 P61964 1/20 0.44
KDM4E B2RXH2 2/20 0.41
ALDH1A1 P00352 1/20 0.41
HPGD P15428 1/20 0.41
TSHR P16473 1/20 0.40
CCNE1 P24864 1/20 0.39
CDK2 P24941 1/20 0.39
CDK5 Q00535 1/20 0.39
NPC1 O15118 4/20 0.39
RAB9A P51151 4/20 0.39
LMNA P02545 2/20 0.39
HTT P42858 2/20 0.39
SMN1; SMN2 Q16637 3/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38

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
SCHEMBL9893065 0.84 DYRK1A (0.45) ALDH1A1HPGDRAB9AHTTMEN1
SCHEMBL9892348 0.82 ALDH1A1 (0.43) CYP1A2GAAKDM4EALDH1A1HPGD
SCHEMBL18113917 0.71 ADORA2A (0.36) KDM4EALDH1A1NPC1RAB9ALMNA
SCHEMBL3662426 0.71 CNR2 (0.33) ALDH1A1RAB9ALMNAHTTMEN1
SCHEMBL20787911 0.70 SMN1; SMN2 (0.58) RXFP1KDM4EALDH1A1HPGDTSHR
SCHEMBL330170 0.70 TMPRSS4 (0.51) MEN1KMT2A
SCHEMBL9108114 0.68 GAA (0.41) GAAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL8553674 0.68 P2RY1 (0.37) ALDH1A1HPGDLMNAHTTSMN1; SMN2
SCHEMBL8551683 0.68 SMN1; SMN2 (0.41) CYP1A2KDM4EALDH1A1HPGDTSHR
SCHEMBL13257799 0.66 L3MBTL1 (0.54) KDM4EALDH1A1NPC1RAB9ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8629157-B2 Pyrrolidine compounds which modulate the CB2 receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-14 US disclosed
US-20120142677-A1 Pyrrolidine Compounds Which Modulate The CB2 Receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 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-20120142677-A1 Pyrrolidine Compounds Which Modulate The CB2 Receptor CNR2, CNR1, OPRL1 CYP1A2 1529/4885GAA 4474/4885CYP2C9 1894/4885

“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.