SCHEMBL21101596

SCHEMBL21101596

CC(C)(C)C(=O)/C=C/CNC1CC1

nearest known ligand 0.33

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.33
ALDH1A1 P00352 1/20 0.33
MAPT P10636 1/20 0.33
HPGD P15428 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HSD17B10 Q99714 1/20 0.33
HTR2A P28223 1/20 0.32
HTR2C P28335 1/20 0.32
HTR2B P41595 1/20 0.32
SIGMAR1 Q99720 1/20 0.32
BTK Q06187 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
SCHEMBL18909623 0.79 HTR2A (0.34) HTR2AHTR2CHTR2BSIGMAR1BTK
SCHEMBL20893422 0.76 HTR2A (0.38) HTR2AHTR2CHTR2BSIGMAR1BTK
SCHEMBL29185139 0.76 POLB (0.47) MAPTSMN1; SMN2HTR2AHTR2CHTR2B
SCHEMBL15739458 0.76 POLB (0.47) MAPTSMN1; SMN2HTR2AHTR2CHTR2B
SCHEMBL14617840 0.76 HCAR2 (0.44) HTR2AHTR2CHTR2BSIGMAR1BTK
SCHEMBL18904835 0.76 METAP1 (0.33) SMN1; SMN2HTR2AHTR2CHTR2BSIGMAR1
SCHEMBL17426067 0.76 ALDH1A1 (0.33) ALDH1A1MAPTHPGDHTR2AHTR2C
SCHEMBL22036986 0.74 ALDH1A1 (0.37) KDM4EALDH1A1MAPTHPGDSMN1; SMN2
SCHEMBL20415397 0.71 MAPT (0.45) KDM4EALDH1A1MAPTSMN1; SMN2
SCHEMBL15715697 0.70 DPP7 (0.39) HTR2AHTR2CHTR2BSIGMAR1

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
US-11697657-B2 Small molecule inhibitors of KRAS G12C mutant MERCK SHARP & DOHME LLC (US) 2023-07-11 US disclosed
US-20210122764-A1 Small Molecule Inhibitors of KRAS G12C Mutant MERCK SHARP & DOHME LLC 2021-04-29 US disclosed
US-10323037-B2 Aminopyridazinone compounds as protein kinase inhibitors JIANGSU HENGRUI MEDICINE CO., LTD. (CN) 2019-06-18 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-11697657-B2 Small molecule inhibitors of KRAS G12C mutant KRAS, NRAS, HRAS KDM4E 2052/4885ALDH1A1 4169/4885MAPT 4839/4885
US-10323037-B2 Aminopyridazinone compounds as protein kinase inhibitors SSB, MAPKAPK5, BCL9 KDM4E 255/4885ALDH1A1 3332/4885MAPT 4128/4885
US-20210122764-A1 Small Molecule Inhibitors of KRAS G12C Mutant KRAS, NRAS, HRAS KDM4E 2052/4885ALDH1A1 4169/4885MAPT 4839/4885

“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.