SCHEMBL9009508

SCHEMBL9009508

CCC(=O)CC(C)(C)CC

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 4/20 0.47
FFAR3 O14843 1/20 0.33
ALDH1A1 P00352 1/20 0.33
KDM4E B2RXH2 1/20 0.32
FFAR1 O14842 1/20 0.32
CPT2 P23786 1/20 0.32
HMGCR P04035 1/20 0.32
CHRM1 P11229 1/20 0.32
TBXA2R P21731 1/20 0.32
ADRA1A P35348 1/20 0.32
TSHR P16473 2/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C19 P33261 1/20 0.31
HIF1A Q16665 1/20 0.31

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
SCHEMBL10473953 0.88 TDP1 (0.37) TDP1FFAR3ALDH1A1KDM4EFFAR1
SCHEMBL502185 0.81 TDP1 (0.32) TDP1KDM4EFFAR1CPT2HMGCR
SCHEMBL11477036 0.79 TRPA1 (0.35) TDP1ALDH1A1KDM4EFFAR1CPT2
SCHEMBL13545214 0.79 TDP1 (0.50) TDP1FFAR3ALDH1A1KDM4EFFAR1
SCHEMBL12856106 0.79 TDP1 (0.43) TDP1FFAR3ALDH1A1KDM4EFFAR1
SCHEMBL6984438 0.79 TDP1 (0.43) TDP1FFAR3ALDH1A1KDM4EFFAR1
SCHEMBL14139514 0.79 TDP1 (0.43) TDP1FFAR3ALDH1A1KDM4EFFAR1
SCHEMBL17129998 0.78 TDP1 (0.47) TDP1FFAR3ALDH1A1HMGCRCHRM1
SCHEMBL9577916 0.77 HMGCR (0.39) TDP1FFAR3ALDH1A1KDM4EFFAR1
SCHEMBL270702 0.77

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8188071-B2 Amino substituted pyridines as potent kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-05-29 US disclosed
US-20110124693-A1 5-PHENYL-4-METHYL-THIAZOL-2-YL-AMINE DERIVATIVES AS INHIBITORS OF PHOSPHATIDYLINOSITOL 3 KINASE ENZYMES (PI3) FOR THE TREATMENT OF INFLAMMATORY DISEASES NOVARTIS AG (CH) 2011-05-26 US disclosed
US-20110124624-A1 5-PHENYL-4-METHYL-THIAZOL-2-YL-AMINE DERIVATIVES AS INHIBITORS OF PHOSPHATIDYLINOSITOL 3 KINASE ENZYMES (PI3) FOR THE TREATMENT OF INFLAMMATORY DISEASES NOVARTIS AG (CH) 2011-05-26 US disclosed
US-20090124602-A1 KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2009-05-14 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 (3 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-20090124602-A1 KINASE INHIBITORS MAP3K20, MAP3K1, MAP3K6 TDP1 768/4885FFAR3 3262/4885ALDH1A1 4211/4885
US-20110124693-A1 5-PHENYL-4-METHYL-THIAZOL-2-YL-AMINE DERIVATIVES AS INHIBITORS OF PHOSPHATIDYLINOSITOL 3 KINASE ENZYMES (PI3) FOR THE TREATMENT OF INFLAMMATORY DISEASES PIK3CA, JAK2, JAK1 TDP1 1169/4885FFAR3 613/4885ALDH1A1 2527/4885
US-20110124624-A1 5-PHENYL-4-METHYL-THIAZOL-2-YL-AMINE DERIVATIVES AS INHIBITORS OF PHOSPHATIDYLINOSITOL 3 KINASE ENZYMES (PI3) FOR THE TREATMENT OF INFLAMMATORY DISEASES PIK3CA, JAK2, JAK3 TDP1 1168/4885FFAR3 596/4885ALDH1A1 2453/4885

“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.