SCHEMBL6800306

SCHEMBL6800306

O=C(NCCCn1nc2c(c1C(=O)OC(=O)C(F)(F)F)CCc1cnccc1-2)c1ccccn1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NAMPT P43490 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2C9 P11712 1/20 0.37
HPGD P15428 1/20 0.37
CYP2C19 P33261 1/20 0.37
ALDH1A1 P00352 1/20 0.36
KMT2A Q03164 1/20 0.36
HTR1A P08908 1/20 0.36
HTR2A P28223 1/20 0.36
DRD3 P35462 1/20 0.36

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
SCHEMBL6800589 0.91 NAMPT (0.42) NAMPTSMN1; SMN2CYP1A2CYP3A4CYP2C9
SCHEMBL6795268 0.89 NPC1 (0.38) NAMPTSMN1; SMN2KMT2ADRD3
Trifluoroacetic Acid SCHEMBL6800303 0.88 HTR1A (0.40) NAMPTSMN1; SMN2CYP1A2CYP3A4CYP2C9
SCHEMBL6791640 0.88 ALDH1A1 (0.43) NAMPTSMN1; SMN2CYP1A2CYP3A4ALDH1A1
SCHEMBL6791548 0.86 CYP1A2 (0.33) NAMPTCYP1A2CYP3A4CYP2C9HPGD
SCHEMBL1655698 0.86 CYP1A2 (0.30) CYP1A2CYP3A4CYP2C9HPGDCYP2C19
SCHEMBL4262730 0.86 DPP7 (0.34) SMN1; SMN2ALDH1A1KMT2A
SCHEMBL6794266 0.86 KMT2A (0.41) SMN1; SMN2ALDH1A1KMT2A
SCHEMBL6791910 0.86 ROCK2 (0.38) NAMPTCYP1A2CYP3A4CYP2C9HPGD
SCHEMBL6792951 0.84 CYP1A2 (0.37) NAMPTCYP1A2CYP3A4CYP2C9HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 PHARMACIA CORPORATION 2004-07-01 US claimed

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-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 NAMPT 658/4885SMN1; SMN2 4333/4885CYP1A2 1087/4885

“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.