SCHEMBL20061296

SCHEMBL20061296

CC(C)C1=C(C(C)C)C(=O)N(C2CCCC2)CN1

nearest known ligand 0.33

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.33
CASP1 P29466 1/20 0.33
HSD17B10 Q99714 1/20 0.33
MAPK1 P28482 1/20 0.32
HSD11B1 P28845 3/20 0.32
JAK2 O60674 1/20 0.32
JAK1 P23458 1/20 0.32
TYK2 P29597 1/20 0.32
JAK3 P52333 1/20 0.32
CYP3A4 P08684 2/20 0.31
CYP2C9 P11712 2/20 0.31
CYP2C19 P33261 2/20 0.31
LMNA P02545 1/20 0.31
GAA P10253 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
SCHEMBL20061275 0.93
SCHEMBL18332828 0.81 CYP2C9 (0.33) ALDH1A1CYP3A4CYP2C9CYP2C19LMNA
SCHEMBL22238075 0.80
SCHEMBL8824677 0.74 JAK2 (0.40) ALDH1A1HSD17B10JAK2JAK1TYK2
SCHEMBL11808256 0.72 JAK2 (0.42) ALDH1A1HSD17B10JAK2JAK1TYK2
SCHEMBL20061287 0.72
SCHEMBL9880267 0.71 ALDH1A1 (0.46) ALDH1A1CASP1HSD17B10GAA
SCHEMBL20068087 0.69 CDK4 (0.33) ALDH1A1HSD17B10MAPK1HSD11B1JAK2
SCHEMBL9880248 0.69 ALDH1A1 (0.40) ALDH1A1CASP1HSD17B10GAA
SCHEMBL20061297 0.67 L3MBTL1 (0.31)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3312175-B1 HETEROARYL DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSITION FOR PREVENTING OR TREATING DISEASES ASSOCIATED WITH PI3 KINASES, CONTAINING SAME AS ACTIVE INGREDIENT KOREA RES INST CHEMICAL TECH (KR) 2020-07-22 EP disclosed
US-20180105527-A1 HETEROARYL DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSTION FOR PREVENTING OR TREATING DISEASES ASSOCIATED WITH PI3 KINASES, CONTAINING SAME AS ACTIVE INGREDIENT KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2018-04-19 US disclosed
US-20180105527-A1 HETEROARYL DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSTION FOR PREVENTING OR TREATING DISEASES ASSOCIATED WITH PI3 KINASES, CONTAINING SAME AS ACTIVE INGREDIENT KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2018-04-19 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-20180105527-A1 HETEROARYL DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSTION FOR PREVENTING OR TREATING DISEASES ASSOCIATED WITH PI3 KINASES, CONTAINING SAME AS ACTIVE INGREDIENT WEE2, WEE1, ITK ALDH1A1 3247/4885CASP1 2275/4885HSD17B10 1030/4885

“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.