SCHEMBL2187701

SCHEMBL2187701

CCCCCN(Cc1ccncc1)C(C)=O

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.46
PDK2 Q15119 1/20 0.46
PDK3 Q15120 1/20 0.46
PDK4 Q16654 1/20 0.46
USP2 O75604 1/20 0.46
CNR2 P34972 4/20 0.44
CYP2C9 P11712 2/20 0.43
CYP2C19 P33261 2/20 0.43
MEN1 O00255 1/20 0.43
CHRM2 P08172 1/20 0.43
CHRM4 P08173 1/20 0.43
CHRM5 P08912 1/20 0.43
MAPT P10636 1/20 0.43
CHRM1 P11229 1/20 0.43
CHRM3 P20309 1/20 0.43
BLM P54132 1/20 0.43
KMT2A Q03164 1/20 0.43
LMNA P02545 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43

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
SCHEMBL2189225 0.86 LMNA (0.44) LMNATSHRHPGD
SCHEMBL13393794 0.84 PDK1 (0.44) PDK1PDK2PDK3PDK4USP2
SCHEMBL2187595 0.84 CNR2 (0.59) CNR2LMNAHPGDPKMHDAC3
SCHEMBL2187957 0.84 PDK1 (0.44) PDK1PDK2PDK3PDK4USP2
SCHEMBL28042133 0.83 CNR2 (0.61) CNR2LMNAPKMHDAC1HDAC6
SCHEMBL2188157 0.82 TDP1 (0.56) KMT2AHSD17B10
SCHEMBL29833901 0.82 USP2 (0.48) PDK1PDK2PDK3PDK4USP2
SCHEMBL2092776 0.82 USP2 (0.59) USP2CYP2C9CYP2C19MEN1CHRM2
SCHEMBL9307850 0.79 LMNA (0.57) CYP2C9CYP2C19LMNACYP1A2CYP3A4
SCHEMBL13262081 0.79 HDAC1 (0.51) CNR2HDAC3HDAC1HDAC2HDAC6

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-20110200549-A1 Organic Compounds Suitable For Modulating Fragrance Compositions GIVAUDAN SA (CH) 2011-08-18 US claimed
EP-2342180-A2 ORGANIC COMPOUNDS SUITABLE FOR MODULATING FRAGRANCE COMPOSITIONS Givaudan SA (CH) 2011-07-13 EP claimed
WO-2010037244-A2 ORGANIC COMPOUNDS GIVAUDAN SA (CH) 2010-04-08 WO claimed
US-20110200549-A1 Organic Compounds Suitable For Modulating Fragrance Compositions GIVAUDAN SA (CH) 2011-08-18 US disclosed
US-20110200549-A1 Organic Compounds Suitable For Modulating Fragrance Compositions GIVAUDAN SA (CH) 2011-08-18 US disclosed
US-20110200549-A1 Organic Compounds Suitable For Modulating Fragrance Compositions GIVAUDAN SA (CH) 2011-08-18 US disclosed
EP-2342180-A2 ORGANIC COMPOUNDS SUITABLE FOR MODULATING FRAGRANCE COMPOSITIONS Givaudan SA (CH) 2011-07-13 EP disclosed
WO-2010037244-A2 ORGANIC COMPOUNDS GIVAUDAN SA (CH) 2010-04-08 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-20110200549-A1 Organic Compounds Suitable For Modulating Fragrance Compositions CYP2A6, CYP2B6, CYP2A13 PDK1 2676/4885PDK2 1421/4885PDK3 1889/4885

“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.